{"id":8521,"date":"2021-12-29T12:24:18","date_gmt":"2021-12-29T11:24:18","guid":{"rendered":"http:\/\/synthese.univ-annaba.dz\/?p=8521"},"modified":"2021-12-29T12:24:18","modified_gmt":"2021-12-29T11:24:18","slug":"quantum-computational-calculations-of-novel-n-sulfonylimine-derivatives","status":"publish","type":"post","link":"https:\/\/synthese.univ-annaba.dz\/?p=8521","title":{"rendered":"Quantum computational calculations of novel N-sulfonylimine derivatives"},"content":{"rendered":"<p>Num\u00e9ro de la revue: Volume 27 , Num\u00e9ro\u00a02<br \/>\nAuteurs:\u00a0\u00a0<strong>Rania Bahadi<\/strong><strong>, Malika Berredjem<\/strong><strong> *<\/strong><strong>, Fouzia Bouchareb, Abdeslem Bouzina <\/strong><\/p>\n<p>*Laboratory of Applied Organic Chemistry, Synthesis of Biomolecules and Molecular Modelling Group,<\/p>\n<p>Departement of Chemistry, Badji Mokhtar-Annaba University, PO Box 12, 23000 Annaba, Algeria<\/p>\n<p>&nbsp;<\/p>\n<p style=\"text-align: right;\"><strong> <a href=\"http:\/\/synthese.univ-annaba.dz\/wp-content\/uploads\/2021\/12\/2-05.21.pdf\">T\u00e9l\u00e9charger l&rsquo;article<img loading=\"lazy\" decoding=\"async\" class=\" wp-image-709 alignright\" style=\"margin-top: -10px; margin-bottom: -10px;\" src=\"\/wp-content\/uploads\/2014\/04\/p2.jpg\" alt=\"p2\" width=\"37\" height=\"35\" srcset=\"https:\/\/synthese.univ-annaba.dz\/wp-content\/uploads\/2014\/04\/p2.jpg 113w, https:\/\/synthese.univ-annaba.dz\/wp-content\/uploads\/2014\/04\/p2-24x24.jpg 24w, https:\/\/synthese.univ-annaba.dz\/wp-content\/uploads\/2014\/04\/p2-48x46.jpg 48w\" sizes=\"auto, (max-width: 37px) 100vw, 37px\" \/><\/a><\/strong><\/p>\n<p><strong>Abstract<\/strong><\/p>\n<p style=\"text-align: justify;\">A computer model based on the density functional theory (DFT) was developed for the identification of the physico-chemical parameters governing the bioactivity of novel <em>N<\/em>-sulfonylimine derivatives <strong>1a-1f<\/strong> containing a potential antibacterial pharmacophore sulfonamide unit. This study was performed using DFT \/ B3LYP with 6-31G (d, p) basis set. Information on the size, shape, charge density distribution, and site of chemical reactivity of molecules <strong>1a-1f<\/strong> was obtained by mapping the electron density isosurface with the electrostatic potential surface. The energies of frontier molecular orbitals and the LUMO-HOMO energy gap are measured to explain electronic transitions. To find the most reactive sites of the molecules studied, condensed Fukui functions were also calculated. The six compounds <strong>1a-1f<\/strong> analyzed here were previously synthesized by our group.<\/p>\n<p style=\"text-align: justify;\"><em><strong>Key words<\/strong>: N<\/em>-sulfonylimine, DFT, Fukui functions, MEPS<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Num\u00e9ro de la revue: Volume 27 , Num\u00e9ro\u00a02 Auteurs:\u00a0\u00a0Rania Bahadi, Malika Berredjem *, Fouzia Bouchareb, Abdeslem Bouzina *Laboratory of Applied Organic Chemistry, Synthesis of Biomolecules and Molecular Modelling Group, Departement of Chemistry, Badji Mokhtar-Annaba University, PO Box 12, 23000 Annaba, &hellip; <a href=\"https:\/\/synthese.univ-annaba.dz\/?p=8521\">Lire la suite <span class=\"meta-nav\">&raquo;<\/span><\/a><\/p>\n","protected":false},"author":5,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-8521","post","type-post","status-publish","format-standard","hentry","category-non-classe"],"_links":{"self":[{"href":"https:\/\/synthese.univ-annaba.dz\/index.php?rest_route=\/wp\/v2\/posts\/8521","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/synthese.univ-annaba.dz\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/synthese.univ-annaba.dz\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/synthese.univ-annaba.dz\/index.php?rest_route=\/wp\/v2\/users\/5"}],"replies":[{"embeddable":true,"href":"https:\/\/synthese.univ-annaba.dz\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=8521"}],"version-history":[{"count":1,"href":"https:\/\/synthese.univ-annaba.dz\/index.php?rest_route=\/wp\/v2\/posts\/8521\/revisions"}],"predecessor-version":[{"id":8524,"href":"https:\/\/synthese.univ-annaba.dz\/index.php?rest_route=\/wp\/v2\/posts\/8521\/revisions\/8524"}],"wp:attachment":[{"href":"https:\/\/synthese.univ-annaba.dz\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=8521"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/synthese.univ-annaba.dz\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=8521"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/synthese.univ-annaba.dz\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=8521"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}