Theoretical and Experimental Electrostatic Parameters Determination of 4-Methyl-N-[(5- Nitrothiophen-2-Ylmethylidene)] Aniline Compound

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Electrostatic Parameters Determination of 4-Methyl-N-[(5- Nitrothiophen-2-Ylmethylidene)] Aniline Compound</title> <meta name="description" content="Theoretical and Experimental Electrostatic Parameters Determination of 4-Methyl-N-[(5- Nitrothiophen-2-Ylmethylidene)] Aniline Compound"> <meta name="keywords" content="electron density, dipole moment, electrostatic potential, DFT, Mopro"> <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 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class="card-body"><strong>Paper Count:</strong> 87354</div> </div> </div> </div> <div class="card publication-listing mt-3 mb-3"> <h5 class="card-header" style="font-size:.9rem">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) 脜, b = 22.415 (2) 脜, c = 10.7008 (15) 脜, 尾 = 92.566 (13) 0, V = 1140.7 (2) 脜3, Z = 4, R = 0.0034 for 2693 observed reflections. <iframe src="https://publications.waset.org/abstracts/42322.pdf" style="width:100%; height:400px;" frameborder="0"></iframe> <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> </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 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Theoretical and Experimental Electrostatic Parameters Determination of 4-Methyl-N-[(5- Nitrothiophen-2-Ylmethylidene)] Aniline Compound