CINXE.COM

<!DOCTYPE html> <html lang="en" dir="ltr"> <head>  <script async src="https://www.googletagmanager.com/gtag/js?id=G-P63WKM1TM1"></script> <script> window.dataLayer = window.dataLayer || []; function gtag(){dataLayer.push(arguments);} gtag('js', new Date()); gtag('config', 'G-P63WKM1TM1'); </script>  <script type="text/javascript" > (function(m,e,t,r,i,k,a){m[i]=m[i]||function(){(m[i].a=m[i].a||[]).push(arguments)}; m[i].l=1*new Date(); for (var j = 0; j < document.scripts.length; j++) {if (document.scripts[j].src === r) { return; }} k=e.createElement(t),a=e.getElementsByTagName(t)[0],k.async=1,k.src=r,a.parentNode.insertBefore(k,a)}) (window, document, "script", "https://mc.yandex.ru/metrika/tag.js", "ym"); ym(55165297, "init", { clickmap:false, trackLinks:true, accurateTrackBounce:true, webvisor:false }); </script> <noscript><div><img src="https://mc.yandex.ru/watch/55165297" style="position:absolute; left:-9999px;" alt="" /></div></noscript>    <title>Search results for: hyperpolarizability</title> <meta name="description" content="Search results for: hyperpolarizability"> <meta name="keywords" content="hyperpolarizability"> <meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1, maximum-scale=1, user-scalable=no"> <meta charset="utf-8"> <link href="https://cdn.waset.org/favicon.ico" type="image/x-icon" rel="shortcut icon"> <link href="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/css/bootstrap.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/plugins/fontawesome/css/all.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/css/site.css?v=150220211555" rel="stylesheet"> </head> <body> <header> <div class="container"> <nav class="navbar navbar-expand-lg navbar-light"> <a class="navbar-brand" href="https://waset.org"> <img src="https://cdn.waset.org/static/images/wasetc.png" alt="Open Science Research Excellence" title="Open Science Research Excellence" /> </a> <button class="d-block d-lg-none navbar-toggler ml-auto" type="button" data-toggle="collapse" data-target="#navbarMenu" aria-controls="navbarMenu" aria-expanded="false" aria-label="Toggle navigation"> <span class="navbar-toggler-icon"></span> </button> <div class="w-100"> <div class="d-none d-lg-flex flex-row-reverse"> <form method="get" action="https://waset.org/search" class="form-inline my-2 my-lg-0"> <input class="form-control mr-sm-2" type="search" placeholder="Search Conferences" value="hyperpolarizability" name="q" aria-label="Search"> <button class="btn btn-light my-2 my-sm-0" type="submit"><i class="fas fa-search"></i></button> </form> </div> <div class="collapse navbar-collapse mt-1" id="navbarMenu"> <ul class="navbar-nav ml-auto align-items-center" id="mainNavMenu"> <li class="nav-item"> <a class="nav-link" href="https://waset.org/conferences" title="Conferences in 2024/2025/2026">Conferences</a> </li> <li class="nav-item"> <a class="nav-link" href="https://waset.org/disciplines" title="Disciplines">Disciplines</a> </li> <li class="nav-item"> <a class="nav-link" href="https://waset.org/committees" rel="nofollow">Committees</a> </li> <li class="nav-item dropdown"> <a class="nav-link dropdown-toggle" href="#" id="navbarDropdownPublications" role="button" data-toggle="dropdown" aria-haspopup="true" aria-expanded="false"> Publications </a> <div class="dropdown-menu" aria-labelledby="navbarDropdownPublications"> <a class="dropdown-item" href="https://publications.waset.org/abstracts">Abstracts</a> <a class="dropdown-item" href="https://publications.waset.org">Periodicals</a> <a class="dropdown-item" href="https://publications.waset.org/archive">Archive</a> </div> </li> <li class="nav-item"> <a class="nav-link" href="https://waset.org/page/support" title="Support">Support</a> </li> </ul> </div> </div> </nav> </div> </header> <main> <div class="container mt-4"> <div class="row"> <div class="col-md-9 mx-auto"> <form method="get" action="https://publications.waset.org/abstracts/search"> <div id="custom-search-input"> <div class="input-group"> <i class="fas fa-search"></i> <input type="text" class="search-query" name="q" placeholder="Author, Title, Abstract, Keywords" value="hyperpolarizability"> <input type="submit" class="btn_search" value="Search"> </div> </div> </form> </div> </div> <div class="row mt-3"> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Commenced</strong> in January 2007</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Frequency:</strong> Monthly</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Edition:</strong> International</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Paper Count:</strong> 10</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: hyperpolarizability</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10</span> The Spectroscopic, Molecular Structure and Electrostatic Potential, Polarizability, Hyperpolarizability, and HOMO–LUMO Analysis of Monomeric and Dimeric Structures of N-(2-Methylphenyl)-2-Nitrobenzenesulfonamide</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=A.%20Didaoui">A. Didaoui</a>, <a href="https://publications.waset.org/abstracts/search?q=N.%20Benhalima"> N. Benhalima</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Elkeurti"> M. Elkeurti</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Chouaih"> A. Chouaih</a>, <a href="https://publications.waset.org/abstracts/search?q=F.%20Hamzaoui"> F. Hamzaoui</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=Gaussian%2003" title=" Gaussian 03"> Gaussian 03</a>, <a href="https://publications.waset.org/abstracts/search?q=NLO" title=" NLO"> NLO</a>, <a href="https://publications.waset.org/abstracts/search?q=N-%282-Methylphenyl%29-2-nitrobenzenesulfonamide" title=" N-(2-Methylphenyl)-2-nitrobenzenesulfonamide"> N-(2-Methylphenyl)-2-nitrobenzenesulfonamide</a>, <a href="https://publications.waset.org/abstracts/search?q=polarizability" title=" polarizability"> polarizability</a> </p> <a href="https://publications.waset.org/abstracts/18951/the-spectroscopic-molecular-structure-and-electrostatic-potential-polarizability-hyperpolarizability-and-homo-lumo-analysis-of-monomeric-and-dimeric-structures-of-n-2-methylphenyl-2-nitrobenzenesulfonamide" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/18951.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">325</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">9</span> Surface Characterization of Zincblende and Wurtzite Semiconductors Using Nonlinear Optics </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Hendradi%20Hardhienata">Hendradi Hardhienata</a>, <a href="https://publications.waset.org/abstracts/search?q=Tony%20Sumaryada"> Tony Sumaryada</a>, <a href="https://publications.waset.org/abstracts/search?q=Sri%20Setyaningsih"> Sri Setyaningsih</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Current progress in the field of nonlinear optics has enabled precise surface characterization in semiconductor materials. Nonlinear optical techniques are favorable due to their nondestructive measurement and ability to work in nonvacuum and ambient conditions. The advance of the bond hyperpolarizability models opens a wide range of nanoscale surface investigation including the possibility to detect molecular orientation at the surface of silicon and zincblende semiconductors, investigation of electric field induced second harmonic fields at the semiconductor interface, detection of surface impurities, and very recently, study surface defects such as twin boundary in wurtzite semiconductors. In this work, we show using nonlinear optical techniques, e.g. nonlinear bond models how arbitrary polarization of the incoming electric field in Rotational Anisotropy Spectroscopy experiments can provide more information regarding the origin of the nonlinear sources in zincblende and wurtzite semiconductor structure. In addition, using hyperpolarizability consideration, we describe how the nonlinear susceptibility tensor describing SHG can be well modelled using only few parameter because of the symmetry of the bonds. We also show how the third harmonic intensity feature shows considerable changes when the incoming field polarization angle is changed from s-polarized to p-polarized. We also propose a method how to investigate surface reconstruction and defects in wurtzite and zincblende structure at the nanoscale level. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=surface%20characterization" title="surface characterization">surface characterization</a>, <a href="https://publications.waset.org/abstracts/search?q=bond%20model" title=" bond model"> bond model</a>, <a href="https://publications.waset.org/abstracts/search?q=rotational%20anisotropy%20spectroscopy" title=" rotational anisotropy spectroscopy"> rotational anisotropy spectroscopy</a>, <a href="https://publications.waset.org/abstracts/search?q=effective%20hyperpolarizability" title=" effective hyperpolarizability"> effective hyperpolarizability</a> </p> <a href="https://publications.waset.org/abstracts/94221/surface-characterization-of-zincblende-and-wurtzite-semiconductors-using-nonlinear-optics" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/94221.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">158</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">8</span> Quantum Chemical Calculations on Molecular Structure, Spectroscopy and Non-Linear Optical Properties of Some Chalcone Derivatives</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Archana%20Gupta">Archana Gupta</a>, <a href="https://publications.waset.org/abstracts/search?q=Rajesh%20Kumar"> Rajesh Kumar</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=hyperpolarizability" title="hyperpolarizability">hyperpolarizability</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20structure" title=" molecular structure"> molecular structure</a>, <a href="https://publications.waset.org/abstracts/search?q=NLO%20material" title=" NLO material"> NLO material</a>, <a href="https://publications.waset.org/abstracts/search?q=quantum%20chemical%20calculations" title=" quantum chemical calculations "> quantum chemical calculations </a> </p> <a href="https://publications.waset.org/abstracts/54427/quantum-chemical-calculations-on-molecular-structure-spectroscopy-and-non-linear-optical-properties-of-some-chalcone-derivatives" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/54427.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">234</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">7</span> Theoretical Study on the Nonlinear Optical Responses of Peptide Bonds Created between Alanine and Some Unnatural Amino Acids</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=S.%20N.%20Derrar">S. N. Derrar</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Sekkal-Rahal"> M. Sekkal-Rahal</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The Nonlinear optics (NLO) technique is widely used in the field of biological imaging. In fact, grafting biological entities with a high NLO response on tissues and cells enhances the NLO responses of these latter, and ameliorates, consequently, their biological imaging quality. In this optics, we carried out a theoretical study, in the aim of analyzing the peptide bonds created between alanine amino acid and both unnatural amino acids: L-Dopa and Azatryptophan, respectively. Ramachandran plots have been performed for these systems, and their structural parameters have been analyzed. The NLO responses of these peptides have been reported by calculating the first hyperpolarizability values of all the minima found on the plots. The use of such unnatural amino acids as endogenous probing molecules has been investigated through this study. The Density Functional Theory (DFT) has been used for structural properties, while the Second-order Møller-Plesset Perturbation Theory (MP2) has been employed for the NLO calculations. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=biological%20imaging" title="biological imaging">biological imaging</a>, <a href="https://publications.waset.org/abstracts/search?q=hyperpolarizability" title=" hyperpolarizability"> hyperpolarizability</a>, <a href="https://publications.waset.org/abstracts/search?q=nonlinear%20optics" title=" nonlinear optics"> nonlinear optics</a>, <a href="https://publications.waset.org/abstracts/search?q=probing%20molecule" title=" probing molecule"> probing molecule</a> </p> <a href="https://publications.waset.org/abstracts/22238/theoretical-study-on-the-nonlinear-optical-responses-of-peptide-bonds-created-between-alanine-and-some-unnatural-amino-acids" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/22238.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">379</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">6</span> Spectroscopic, Molecular Structure and Electrostatic Potential, Polarizability, Hyperpolarizability, and HOMO–LUMO Analysis of Monomeric and Dimeric Structures of N-(2-Methylphenyl)-2-Nitrobenzenesulfonamide </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=A.%20Didaoui">A. Didaoui</a>, <a href="https://publications.waset.org/abstracts/search?q=N.%20Benhalima"> N. Benhalima</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Elkeurti"> M. Elkeurti</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Chouaih"> A. Chouaih</a>, <a href="https://publications.waset.org/abstracts/search?q=F.%20Hamzaoui"> F. Hamzaoui </a> </p> <p class="card-text"><strong>Abstract:</strong></p> The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=Gaussian%2003" title=" Gaussian 03"> Gaussian 03</a>, <a href="https://publications.waset.org/abstracts/search?q=NLO" title=" NLO"> NLO</a>, <a href="https://publications.waset.org/abstracts/search?q=N-%282-Methylphenyl%29-2-nitrobenzenesulfonamide" title=" N-(2-Methylphenyl)-2-nitrobenzenesulfonamide"> N-(2-Methylphenyl)-2-nitrobenzenesulfonamide</a> </p> <a href="https://publications.waset.org/abstracts/19477/spectroscopic-molecular-structure-and-electrostatic-potential-polarizability-hyperpolarizability-and-homo-lumo-analysis-of-monomeric-and-dimeric-structures-of-n-2-methylphenyl-2-nitrobenzenesulfonamide" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/19477.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">549</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">5</span> The Spectroscopic, Molecular Structure and Electrostatic Potential, Polarizability Hyperpolarizability, and Homo–Lumo Analysis of Monomeric and Dimeric Structures of 2-Chloro-N-(2 Methylphenyl) Benzamide</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=N.%20Khelloul">N. Khelloul</a>, <a href="https://publications.waset.org/abstracts/search?q=N.%20Benhalima"> N. Benhalima</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Chouaih"> A. Chouaih</a>, <a href="https://publications.waset.org/abstracts/search?q=F.%20Hamzaoui"> F. Hamzaoui</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=HOMO" title=" HOMO"> HOMO</a>, <a href="https://publications.waset.org/abstracts/search?q=LUMO" title=" LUMO"> LUMO</a>, <a href="https://publications.waset.org/abstracts/search?q=NLO" title=" NLO "> NLO </a> </p> <a href="https://publications.waset.org/abstracts/40183/the-spectroscopic-molecular-structure-and-electrostatic-potential-polarizability-hyperpolarizability-and-homo-lumo-analysis-of-monomeric-and-dimeric-structures-of-2-chloro-n-2-methylphenyl-benzamide" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/40183.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">339</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">4</span> Electron Density Analysis and Nonlinear Optical Properties of Zwitterionic Compound </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=A.%20Chouaih">A. Chouaih</a>, <a href="https://publications.waset.org/abstracts/search?q=N.%20Benhalima"> N. Benhalima</a>, <a href="https://publications.waset.org/abstracts/search?q=N.%20Boukabcha"> N. Boukabcha</a>, <a href="https://publications.waset.org/abstracts/search?q=R.%20Rahmani"> R. Rahmani</a>, <a href="https://publications.waset.org/abstracts/search?q=F.%20Hamzaoui"> F. Hamzaoui</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Zwitterionic compounds have received the interest of chemists and physicists due to their applications as nonlinear optical materials. Recently, zwitterionic compounds exhibiting high nonlinear optical activity have been investigated. In this context, the molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via intermolecular hydrogen bonds. The dimers are further linked by C–H...O hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine various nonlinear optical properties such as molecular electrostatic potential, polarizability, and hyperpolarizability of the title compound. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=organic%20compounds" title="organic compounds">organic compounds</a>, <a href="https://publications.waset.org/abstracts/search?q=polarizability" title=" polarizability"> polarizability</a>, <a href="https://publications.waset.org/abstracts/search?q=hyperpolarizability" title=" hyperpolarizability"> hyperpolarizability</a>, <a href="https://publications.waset.org/abstracts/search?q=dipole%20moment" title=" dipole moment"> dipole moment</a> </p> <a href="https://publications.waset.org/abstracts/26077/electron-density-analysis-and-nonlinear-optical-properties-of-zwitterionic-compound" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/26077.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">417</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">3</span> Vibrational Spectra and Nonlinear Optical Investigations of a Chalcone Derivative (2e)-3-[4-(Methylsulfanyl) Phenyl]-1-(3-Bromophenyl) Prop-2-En-1-One </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Amit%20Kumar">Amit Kumar</a>, <a href="https://publications.waset.org/abstracts/search?q=Archana%20Gupta"> Archana Gupta</a>, <a href="https://publications.waset.org/abstracts/search?q=Poonam%20Tandon"> Poonam Tandon</a>, <a href="https://publications.waset.org/abstracts/search?q=E.%20D.%20D%E2%80%99Silva"> E. D. D’Silva</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=MEP" title=" MEP"> MEP</a>, <a href="https://publications.waset.org/abstracts/search?q=NLO" title=" NLO"> NLO</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20spectra" title=" vibrational spectra"> vibrational spectra</a> </p> <a href="https://publications.waset.org/abstracts/54272/vibrational-spectra-and-nonlinear-optical-investigations-of-a-chalcone-derivative-2e-3-4-methylsulfanyl-phenyl-1-3-bromophenyl-prop-2-en-1-one" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/54272.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">221</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">2</span> Synthesis, Structural, Spectroscopic and Nonlinear Optical Properties of New Picolinate Complex of Manganese (II) Ion</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=%C3%96mer%20Tamer">Ömer Tamer</a>, <a href="https://publications.waset.org/abstracts/search?q=Davut%20Avc%C4%B1"> Davut Avcı</a>, <a href="https://publications.waset.org/abstracts/search?q=Yusuf%20Atalay"> Yusuf Atalay</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=picolinate" title=" picolinate"> picolinate</a>, <a href="https://publications.waset.org/abstracts/search?q=IR" title=" IR"> IR</a>, <a href="https://publications.waset.org/abstracts/search?q=Raman" title=" Raman"> Raman</a>, <a href="https://publications.waset.org/abstracts/search?q=nonlinear%20optic" title=" nonlinear optic"> nonlinear optic</a> </p> <a href="https://publications.waset.org/abstracts/25057/synthesis-structural-spectroscopic-and-nonlinear-optical-properties-of-new-picolinate-complex-of-manganese-ii-ion" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/25057.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">499</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1</span> Halogenated Methoxy- and Methyl-benzoic Acids: Joint Experimental and DFT Study For Molecular Structure, Vibrational Analysis, and Other Molecular Properties</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Boda%20Sreenivas">Boda Sreenivas</a>, <a href="https://publications.waset.org/abstracts/search?q=Lyathakula%20Ravindranath"> Lyathakula Ravindranath</a>, <a href="https://publications.waset.org/abstracts/search?q=Kanugula%20Srishailam"> Kanugula Srishailam</a>, <a href="https://publications.waset.org/abstracts/search?q=Byru%20Venkatram%20Reddy"> Byru Venkatram Reddy</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=ftir%2Framan%20spectra" title="ftir/raman spectra">ftir/raman spectra</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=NLO" title=" NLO"> NLO</a>, <a href="https://publications.waset.org/abstracts/search?q=homo-lumo" title=" homo-lumo"> homo-lumo</a>, <a href="https://publications.waset.org/abstracts/search?q=NBO" title=" NBO"> NBO</a>, <a href="https://publications.waset.org/abstracts/search?q=halogenated%20benzoic%20acids" title=" halogenated benzoic acids"> halogenated benzoic acids</a> </p> <a href="https://publications.waset.org/abstracts/162874/halogenated-methoxy-and-methyl-benzoic-acids-joint-experimental-and-dft-study-for-molecular-structure-vibrational-analysis-and-other-molecular-properties" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/162874.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">76</span> </span> </div> </div> </div> </main> <footer> <div id="infolinks" class="pt-3 pb-2"> <div class="container"> <div style="background-color:#f5f5f5;" class="p-3"> <div class="row"> <div class="col-md-2"> <ul class="list-unstyled"> About <li><a href="https://waset.org/page/support">About Us</a></li> <li><a href="https://waset.org/page/support#legal-information">Legal</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/WASET-16th-foundational-anniversary.pdf">WASET celebrates its 16th foundational anniversary</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Account <li><a href="https://waset.org/profile">My Account</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Explore <li><a href="https://waset.org/disciplines">Disciplines</a></li> <li><a href="https://waset.org/conferences">Conferences</a></li> <li><a href="https://waset.org/conference-programs">Conference Program</a></li> <li><a href="https://waset.org/committees">Committees</a></li> <li><a href="https://publications.waset.org">Publications</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Research <li><a href="https://publications.waset.org/abstracts">Abstracts</a></li> <li><a href="https://publications.waset.org">Periodicals</a></li> <li><a href="https://publications.waset.org/archive">Archive</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Open Science <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Science-Philosophy.pdf">Open Science Philosophy</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Science-Award.pdf">Open Science Award</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Society-Open-Science-and-Open-Innovation.pdf">Open Innovation</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Postdoctoral-Fellowship-Award.pdf">Postdoctoral Fellowship Award</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Scholarly-Research-Review.pdf">Scholarly Research Review</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Support <li><a href="https://waset.org/page/support">Support</a></li> <li><a href="https://waset.org/profile/messages/create">Contact Us</a></li> <li><a href="https://waset.org/profile/messages/create">Report Abuse</a></li> </ul> </div> </div> </div> </div> </div> <div class="container text-center"> <hr style="margin-top:0;margin-bottom:.3rem;"> <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank" class="text-muted small">Creative Commons Attribution 4.0 International License</a> <div id="copy" class="mt-2">© 2024 World Academy of Science, Engineering and Technology</div> </div> </footer> <a href="javascript:" id="return-to-top"><i class="fas fa-arrow-up"></i></a> <div class="modal" id="modal-template"> <div class="modal-dialog"> <div class="modal-content"> <div class="row m-0 mt-1"> <div class="col-md-12"> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span></button> </div> </div> <div class="modal-body"></div> </div> </div> </div> <script src="https://cdn.waset.org/static/plugins/jquery-3.3.1.min.js"></script> <script src="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/js/bootstrap.bundle.min.js"></script> <script src="https://cdn.waset.org/static/js/site.js?v=150220211556"></script> <script> jQuery(document).ready(function() { /*jQuery.get("https://publications.waset.org/xhr/user-menu", function (response) { jQuery('#mainNavMenu').append(response); });*/ jQuery.get({ url: "https://publications.waset.org/xhr/user-menu", cache: false }).then(function(response){ jQuery('#mainNavMenu').append(response); }); }); </script> </body> </html>