{"id":1424,"date":"2012-12-01T00:22:00","date_gmt":"2012-12-01T00:22:00","guid":{"rendered":"https:\/\/chempublishers.sourcingoutfit.com\/?p=1424"},"modified":"2025-01-21T06:59:04","modified_gmt":"2025-01-21T06:59:04","slug":"pjc-2612","status":"publish","type":"post","link":"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/2012\/12\/01\/pjc-2612\/","title":{"rendered":"Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N,N Diethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density Functional Theory (Dft)"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-post\" data-elementor-id=\"1424\" class=\"elementor elementor-1424\" data-elementor-post-type=\"post\">\n\t\t\t\t<div class=\"elementor-element elementor-element-8f466e5 e-flex e-con-boxed e-con e-parent\" data-id=\"8f466e5\" data-element_type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t<div class=\"elementor-element elementor-element-7af2110 e-con-full e-flex e-con e-child\" data-id=\"7af2110\" data-element_type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-c4d168e elementor-widget elementor-widget-text-editor\" data-id=\"c4d168e\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<table border=\"0\" width=\"100%\" cellspacing=\"0\" cellpadding=\"0\" align=\"center\"><tbody><tr><td><div><strong>Research Article | Open Access<\/strong><\/div><div class=\"item doi\"><span class=\"value\">Volume 2 | Issue 4 | Paper 02 |\u00a0 <a href=\"https:\/\/chempublishers.com\/pjc\/wp-content\/uploads\/sites\/2\/2024\/12\/153_1-2.pdf\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.15228\/2012.v02.i04.p02<\/a><\/span><\/div><\/td><\/tr><\/tbody><\/table><article class=\"obj_article_details\"><h1 class=\"page_title\">Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N, NDiethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density<br \/>Functional Theory (Dft)<\/h1><div class=\"row\"><h4 class=\"main_entry\"><span class=\"name\">B. Semire<\/span><\/h4><p>Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria<\/p><h4 class=\"main_entry\"><span class=\"name\">A. Oyebamiji<\/span><\/h4><p>Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria<\/p><h4 class=\"main_entry\"><span class=\"name\">M. Ahmad<\/span><\/h4><p>Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria<\/p><table border=\"0\" width=\"93%\" cellspacing=\"0\" cellpadding=\"0\" align=\"center\"><tbody><tr><td align=\"center\" valign=\"top\"><strong>Received<\/strong><br \/>28 Mar, 2012<\/td><td align=\"center\" valign=\"top\"><strong>Accepted<\/strong><br \/>28 Jun, 2012<\/td><td align=\"center\" valign=\"top\"><strong>Published<\/strong><br \/>28 Dec, 2012<\/td><\/tr><\/tbody><\/table><div class=\"item abstract\"><p align=\"justify\">ABSTRACT:<\/p><p class=\"ql-align-justify\">Theoretical calculations using Density Functional Theory (DFT) were performed on 2,5-bis[4-N,N-diethylaminostyryl]thiophene and its furan and pyrrole derivatives The energy band gaps calculated at B3LYP\/6-31G(d) level for thiophene derivatives are lower than that of furan and pyrrole analogues. The absorption \u03bb<sub>max<\/sub>\u00a0calculated using DFT was shifted to longer wavelength by replacement of R = CH<sub>3<\/sub>\u00a0by C<sub>2<\/sub>H<sub>5<\/sub>\u00a0for all studied molecules. The geometries and electronic properties of the compounds were also studied.<\/p><\/div><div class=\"item abstract\"><div><h3 class=\"label\">How to Cite this paper?<\/h3><div class=\"csl-entry\"><p><strong>APA-7 Style<\/strong><br \/>Semire, B., Oyebamiji, A., Ahmad, M. (2012). Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N, NDiethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density<br \/>Functional Theory (Dft)<br \/>.\u00a0<a href=\"https:\/\/doi.org\/10.15228\/2012.v02.i04.p02\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>, 2(4), 166-173<\/a>. https:\/\/doi.org\/10.15228\/2012.v02.i04.p02<\/p><p><strong>ACS Style<\/strong><br \/>Semire, B.; Oyebamiji, A.; Ahmad, M. Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N, NDiethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density<br \/>Functional Theory (Dft)<br \/>.\u00a0<a href=\"https:\/\/doi.org\/10.15228\/2012.v02.i04.p02\" target=\"_blank\" rel=\"noopener\"><em>Pak. J. Chem.<\/em>\u00a02012, 2, 166-173<\/a>. https:\/\/doi.org\/10.15228\/2012.v02.i04.p02<\/p><p><strong>AMA Style<\/strong><br \/>Semire B, Oyebamiji A, Ahmad M. Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N, NDiethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density<br \/>Functional Theory (Dft)<br \/>.\u00a0<a href=\"https:\/\/doi.org\/10.15228\/2012.v02.i04.p02\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>. 2012; 2(4): 166-173<\/a>. https:\/\/doi.org\/10.15228\/2012.v02.i04.p02<\/p><p><strong>Chicago\/Turabian Style<\/strong><br \/>Semire, B., A. Oyebamiji, and M. Ahmad. 2012. &#8220;Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N, NDiethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density<br \/>Functional Theory (Dft)<br \/>&#8221;\u00a0<a href=\"https:\/\/doi.org\/10.15228\/2012.v02.i04.p02\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>\u00a02, no. 4: 166-173<\/a>. https:\/\/doi.org\/10.15228\/2012.v02.i04.p02<\/p><\/div><\/div><\/div><div class=\"item copyright\"><p><a href=\"https:\/\/creativecommons.org\/licenses\/by\/4.0\/\" rel=\"license\"><img decoding=\"async\" src=\"https:\/\/i.creativecommons.org\/l\/by\/4.0\/88x31.png\" alt=\"Creative Commons License\" \/><\/a><\/p><p>This work is licensed under a\u00a0<a href=\"https:\/\/creativecommons.org\/licenses\/by\/4.0\/\" rel=\"license\">Creative Commons Attribution 4.0 International License<\/a>.<\/p><\/div><\/div><\/article>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-e37ee22 e-con-full e-flex e-con e-child\" data-id=\"e37ee22\" data-element_type=\"container\">\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>Research Article | Open AccessVolume 2 | Issue 4 | Paper 02 |\u00a0 https:\/\/doi.org\/10.15228\/2012.v02.i04.p02 Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N, NDiethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using DensityFunctional Theory (Dft) B. Semire Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria A. Oyebamiji Department [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[1],"tags":[],"class_list":["post-1424","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v25.1 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N,N Diethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density Functional Theory (Dft) - Pakistan Journal of Chemistry<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/2012\/12\/01\/pjc-2612\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N,N Diethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density Functional Theory (Dft) - Pakistan Journal of Chemistry\" \/>\n<meta property=\"og:description\" content=\"Research Article | Open AccessVolume 2 | Issue 4 | Paper 02 |\u00a0 https:\/\/doi.org\/10.15228\/2012.v02.i04.p02 Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N, NDiethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using DensityFunctional Theory (Dft) B. 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