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Chouaih</title> <meta name="description" content="Search results for: A. Chouaih"> <meta name="keywords" content="A. Chouaih"> <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="A. 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Chouaih"> <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> 9</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: A. Chouaih</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">9</span> X-Ray and DFT Electrostatics Parameters Determination of a Coumarin Derivative Compound C17H13NO3</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Y.%20Megrous">Y. Megrous</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 crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. 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 in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=electron%20charge%20density" title="electron charge density">electron charge density</a>, <a href="https://publications.waset.org/abstracts/search?q=net%20atomic%20charge" title=" net atomic charge"> net atomic charge</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20dipole%20moment" title=" molecular dipole moment"> molecular dipole moment</a>, <a href="https://publications.waset.org/abstracts/search?q=X-ray%20diffraction" title=" X-ray diffraction"> X-ray diffraction</a> </p> <a href="https://publications.waset.org/abstracts/24669/x-ray-and-dft-electrostatics-parameters-determination-of-a-coumarin-derivative-compound-c17h13no3" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/24669.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">456</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> Theoretical and Experimental Electrostatic Potential around the M-Nitrophenol Compound</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Drissi%20Mokhtaria">Drissi Mokhtaria</a>, <a href="https://publications.waset.org/abstracts/search?q=Chouaih%20Abdelkader"> Chouaih Abdelkader</a>, <a href="https://publications.waset.org/abstracts/search?q=Fodil%20Hamzaoui"> Fodil Hamzaoui</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Our work is about a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the M-Nitrophenol Molecule (m-NPH) kwon for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed under the Gaussian program using the Density Functional Theory at B3LYP level of theory at 6-31G*. The multipolar model of Hansen and Coppens was used for the experimental electron charge density distribution around the molecule, while we used the DFT methods for the theoretical calculations. The electron charge density obtained in both methods allowed us to find out the different molecular properties such us the electrostatic potential and the dipole moment which were finally subject to a comparison leading to an outcome of a good matching results obtained in both methods. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=electron%20charge%20density" title="electron charge density">electron charge density</a>, <a href="https://publications.waset.org/abstracts/search?q=m-nitrophenol" title=" m-nitrophenol"> m-nitrophenol</a>, <a href="https://publications.waset.org/abstracts/search?q=nonlinear%20optical%20compound" title=" nonlinear optical compound"> nonlinear optical compound</a>, <a href="https://publications.waset.org/abstracts/search?q=electrostatic%20potential" title=" electrostatic potential"> electrostatic potential</a>, <a href="https://publications.waset.org/abstracts/search?q=optimized%20geometric" title=" optimized geometric"> optimized geometric</a> </p> <a href="https://publications.waset.org/abstracts/3123/theoretical-and-experimental-electrostatic-potential-around-the-m-nitrophenol-compound" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/3123.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">268</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> 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">6</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">5</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">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> Molecular Electrostatic Potential in Z-3N(2-Ethoxyphenyl), 2-N'(2-Ethoxyphenyl) Imino Thiazolidin-4-one Molecule by Ab Initio and DFT Methods</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Manel%20Boulakoud">Manel Boulakoud</a>, <a href="https://publications.waset.org/abstracts/search?q=Abdelkader%20Chouaih"> Abdelkader Chouaih</a>, <a href="https://publications.waset.org/abstracts/search?q=Fodil%20Hamzaoui"> Fodil Hamzaoui</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound. <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=ab%20initio" title=" ab initio"> ab initio</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=organic%20compounds" title=" organic compounds"> organic compounds</a> </p> <a href="https://publications.waset.org/abstracts/43840/molecular-electrostatic-potential-in-z-3n2-ethoxyphenyl-2-n2-ethoxyphenyl-imino-thiazolidin-4-one-molecule-by-ab-initio-and-dft-methods" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/43840.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">535</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> Theoretical and Experimental Electrostatic Parameters Determination of 4-Methyl-N-[(5- Nitrothiophen-2-Ylmethylidene)] Aniline Compound</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=N.%20Boukabcha">N. Boukabcha</a>, <a href="https://publications.waset.org/abstracts/search?q=Y.%20Megrouss"> Y. Megrouss</a>, <a href="https://publications.waset.org/abstracts/search?q=N.%20Benhalima"> N. Benhalima</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Yahiaoui"> S. Yahiaoui</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> We present the electron density analysis of organic compound 4-methyl-N-[(5- nitrothiophen-2-ylmethylidene)] aniline with chemical formula C12H10N2O2S. Indeed, determining the electrostatic properties of nonlinear optical organic compounds requires knowledge of the distribution of the electron density with high precision. On the other hand, a structural analysis is performed. Two methods are used to obtain the structure, X-ray diffraction and theoretical calculation with density functional theory (DFT). The electron density study is performed using the Mopro program1503 based on the multipolar model of Hansen and Coppens. Electron density analysis allows determination of the value and orientation of the dipole moment. The net atomic charges, electrostatic potential 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. Crystallographic data: monoclinic system - space group P21 / n. Celle parameters: a = 4.7606 (4) Å, b = 22.415 (2) Å, c = 10.7008 (15) Å, β = 92.566 (13) 0, V = 1140.7 (2) Å3, Z = 4, R = 0.0034 for 2693 observed reflections. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=electron%20density" title="electron density">electron density</a>, <a href="https://publications.waset.org/abstracts/search?q=dipole%20moment" title=" dipole moment"> dipole moment</a>, <a href="https://publications.waset.org/abstracts/search?q=electrostatic%20potential" title=" electrostatic potential"> electrostatic potential</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=Mopro" title=" Mopro"> Mopro</a> </p> <a href="https://publications.waset.org/abstracts/42322/theoretical-and-experimental-electrostatic-parameters-determination-of-4-methyl-n-5-nitrothiophen-2-ylmethylidene-aniline-compound" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/42322.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">313</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> Experimental and Theoretical Approach, Hirshfeld Surface, Reduced Density Gradient, Molecular Docking of a Thiourea Derivative</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Noureddine%20Benharkat">Noureddine Benharkat</a>, <a href="https://publications.waset.org/abstracts/search?q=Abdelkader%20Chouaih"> Abdelkader Chouaih</a>, <a href="https://publications.waset.org/abstracts/search?q=Nourdine%20Boukabcha"> Nourdine Boukabcha</a> </p> <p class="card-text"><strong>Abstract:</strong></p> A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA). <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=computational%20chemistry" title="computational chemistry">computational chemistry</a>, <a href="https://publications.waset.org/abstracts/search?q=density%20functional%20theory" title=" density functional theory"> density functional theory</a>, <a href="https://publications.waset.org/abstracts/search?q=crystallography" title=" crystallography"> crystallography</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title=" molecular docking"> molecular docking</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=powder%20x-ray%20diffraction" title=" powder x-ray diffraction"> powder x-ray diffraction</a>, <a href="https://publications.waset.org/abstracts/search?q=single%20crystal%20x-ray%20diffraction" title=" single crystal x-ray diffraction"> single crystal x-ray diffraction</a> </p> <a href="https://publications.waset.org/abstracts/184452/experimental-and-theoretical-approach-hirshfeld-surface-reduced-density-gradient-molecular-docking-of-a-thiourea-derivative" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/184452.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">60</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 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