{"id":2064,"date":"2011-04-05T10:11:00","date_gmt":"2011-04-05T10:11:00","guid":{"rendered":"https:\/\/chempublishers.com\/pjc\/?p=2064"},"modified":"2025-03-20T14:54:36","modified_gmt":"2025-03-20T14:54:36","slug":"pjc-0911","status":"publish","type":"post","link":"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/2011\/04\/05\/pjc-0911\/","title":{"rendered":"Molecular Structures and Vibrational Spectra of Roesky\u2019s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-post\" data-elementor-id=\"2064\" class=\"elementor elementor-2064\" data-elementor-post-type=\"post\">\n\t\t\t\t<div class=\"elementor-element elementor-element-7c8b43e e-flex e-con-boxed e-con e-parent\" data-id=\"7c8b43e\" data-element_type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t<div class=\"elementor-element elementor-element-b29ac01 e-con-full e-flex e-con e-child\" data-id=\"b29ac01\" data-element_type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-2c9bb1b elementor-widget elementor-widget-text-editor\" data-id=\"2c9bb1b\" 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 1 | Issue 2 |\u00a0<a href=\"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/wp-content\/uploads\/sites\/2\/2024\/12\/167_1.pdf\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.15228\/2011.v01.i02.p01<\/a><\/span><\/div><\/td><\/tr><\/tbody><\/table><article class=\"obj_article_details\"><h4 class=\"page_title\">Molecular Structures and Vibrational Spectra of Roesky\u2019s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory<\/h4><div class=\"row\"><div class=\"main_entry\"><p><span class=\"name\">P. Ramasami<\/span><\/p><p>Department of Chemistry, Faculty of Science, University of Mauritius, R\u00e9duit, Republic of Mauritius<\/p><p><span class=\"name\">L. Rhyman<\/span><\/p><p>Department of Chemistry, Faculty of Science, University of Mauritius, R\u00e9duit, Republic of Mauritius<\/p><table border=\"0\" width=\"93%\" cellspacing=\"0\" cellpadding=\"0\" align=\"center\"><tbody><tr><td align=\"center\" valign=\"top\"><strong>Received<\/strong><br \/>09 Mar, 2011<\/td><td align=\"center\" valign=\"top\"><strong>Accepted<\/strong><br \/>09 Jun, 2011<\/td><td align=\"center\" valign=\"top\"><strong>Published<\/strong><br \/>09 Dec, 2011<\/td><\/tr><\/tbody><\/table><div class=\"item abstract\"><p class=\"ql-align-justify\">Roesky\u2019s ketone, its isomers and their sulfur and selenium analogues have been studied in the gas phase using B3LYP method with 6-311++G(d,p) as the basis set for all atoms. Molecular parameters, namely bond lengths, bond angles, rotational constants, dipole moments and energies, and vibrational parameters, namely harmonic vibrational frequencies and relative intensities are predicted for these ketones. Relative energies, atomisation energies, HOMO-LUMO gaps and natural charges on the atoms have also been predicted. The molecular parameters and vibrational spectra of Roesky\u2019s ketone are in good agreement with some of the available experimental literature data. Therefore, the results from the present theoretical gas phase study are expected to be valid for the molecular structures and vibrational spectra of the novel sulfur and selenium analogues. The findings of this work could be useful for the characterisation of these compounds as and when they are synthesised.<\/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 \/>Ramasami, ., Rhyman, L. (2011). Molecular Structures and Vibrational Spectra of Roesky\u2019s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory.\u00a0<a href=\"https:\/\/doi.org\/10.15228\/2011.v01.i02.p01\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>, 1(2), 48-59<\/a>. https:\/\/doi.org\/10.15228\/2011.v01.i02.p01<\/p><p><strong>ACS Style<\/strong><br \/>Ramasami, .; Rhyman, L. Molecular Structures and Vibrational Spectra of Roesky\u2019s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory.\u00a0<a href=\"https:\/\/doi.org\/10.15228\/2011.v01.i02.p01\" target=\"_blank\" rel=\"noopener\"><em>Pak. J. Chem.<\/em>\u00a02011, 1, 48-59<\/a>. https:\/\/doi.org\/10.15228\/2011.v01.i02.p01<\/p><p><strong>AMA Style<\/strong><br \/>Ramasami , Rhyman L. Molecular Structures and Vibrational Spectra of Roesky\u2019s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory.\u00a0<a href=\"https:\/\/doi.org\/10.15228\/2011.v01.i02.p01\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>. 2011; 1(2): 48-59<\/a>. https:\/\/doi.org\/10.15228\/2011.v01.i02.p01<\/p><p><strong>Chicago\/Turabian Style<\/strong><br \/>Ramasami, P., and L. Rhyman. 2011. &#8220;Molecular Structures and Vibrational Spectra of Roesky\u2019s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory&#8221;\u00a0<a href=\"https:\/\/doi.org\/10.15228\/2011.v01.i02.p01\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>\u00a01, no. 2: 48-59<\/a>. https:\/\/doi.org\/10.15228\/2011.v01.i02.p01<\/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><\/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-279b23d e-con-full e-flex e-con e-child\" data-id=\"279b23d\" 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 1 | Issue 2 |\u00a0https:\/\/doi.org\/10.15228\/2011.v01.i02.p01 Molecular Structures and Vibrational Spectra of Roesky\u2019s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory P. Ramasami Department of Chemistry, Faculty of Science, University of Mauritius, R\u00e9duit, Republic of Mauritius L. Rhyman Department of Chemistry, Faculty of [&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-2064","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>Molecular Structures and Vibrational Spectra of Roesky\u2019s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory - 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\/2011\/04\/05\/pjc-0911\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Molecular Structures and Vibrational Spectra of Roesky\u2019s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory - Pakistan Journal of Chemistry\" \/>\n<meta property=\"og:description\" content=\"Research Article | Open AccessVolume 1 | Issue 2 |\u00a0https:\/\/doi.org\/10.15228\/2011.v01.i02.p01 Molecular Structures and Vibrational Spectra of Roesky\u2019s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory P. 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