Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT

The disubstituted thiourea compounds have shown its reliability on their usages in various industries compared to the thiourea compounds. However, they also show capability to exist in different configurations, which would render them to possess different properties and hence affect their usability...

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Autores principales:	Nur Najwa-Alyani Mohd Nabil, Lee Sin Ang
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2020
Materias:	conformational analysis topology analysis thiourea substituent compounds density functional theory Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/1a2c7f7b2c044b2fac2bef27d44a8cef
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spelling	oai:doaj.org-article:1a2c7f7b2c044b2fac2bef27d44a8cef2021-12-02T12:10:49ZConformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT1411-94202460-157810.22146/ijc.40663https://doaj.org/article/1a2c7f7b2c044b2fac2bef27d44a8cef2020-03-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/40663https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578The disubstituted thiourea compounds have shown its reliability on their usages in various industries compared to the thiourea compounds. However, they also show capability to exist in different configurations, which would render them to possess different properties and hence affect their usability by unsuspected users. In this study, investigation was carried out on the polymorphism of five disubstituted thiourea compounds in which the phenyl rings and arylhalide acted as substituents. Using the B3LYP/DEF2–TZVP model chemistry with D3–BJ and gCP correctional schemes, the energetic analysis on the possible structural arrangements of the compounds was performed. The topology analysis of non-covalent interaction and electrostatic potential surfaces was used for understanding the interaction and reactivity of the constitute molecules of the compounds. Energetic results show that for all interested compounds, CT and TT configurations may coexist. Between the two type of substituents, phenyl substituted molecules are more flexible with better capability to be nucleophilic compound. On the other hand, the arylhalide substituted molecules form better electrophilic compounds. The reactive sites of the molecules rotated to the stable new configurations are similar to the molecules in their original configurations observed from experiments.Nur Najwa-Alyani Mohd NabilLee Sin AngDepartment of Chemistry, Universitas Gadjah Madaarticleconformational analysistopology analysisthiourea substituent compoundsdensity functional theoryChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 20, Iss 2, Pp 264-275 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	conformational analysis topology analysis thiourea substituent compounds density functional theory Chemistry QD1-999
spellingShingle	conformational analysis topology analysis thiourea substituent compounds density functional theory Chemistry QD1-999 Nur Najwa-Alyani Mohd Nabil Lee Sin Ang Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT
description	The disubstituted thiourea compounds have shown its reliability on their usages in various industries compared to the thiourea compounds. However, they also show capability to exist in different configurations, which would render them to possess different properties and hence affect their usability by unsuspected users. In this study, investigation was carried out on the polymorphism of five disubstituted thiourea compounds in which the phenyl rings and arylhalide acted as substituents. Using the B3LYP/DEF2–TZVP model chemistry with D3–BJ and gCP correctional schemes, the energetic analysis on the possible structural arrangements of the compounds was performed. The topology analysis of non-covalent interaction and electrostatic potential surfaces was used for understanding the interaction and reactivity of the constitute molecules of the compounds. Energetic results show that for all interested compounds, CT and TT configurations may coexist. Between the two type of substituents, phenyl substituted molecules are more flexible with better capability to be nucleophilic compound. On the other hand, the arylhalide substituted molecules form better electrophilic compounds. The reactive sites of the molecules rotated to the stable new configurations are similar to the molecules in their original configurations observed from experiments.
format	article
author	Nur Najwa-Alyani Mohd Nabil Lee Sin Ang
author_facet	Nur Najwa-Alyani Mohd Nabil Lee Sin Ang
author_sort	Nur Najwa-Alyani Mohd Nabil
title	Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT
title_short	Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT
title_full	Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT
title_fullStr	Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT
title_full_unstemmed	Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT
title_sort	conformational and topology analysis of diphenylthiourea and diarylhalidethiourea compounds using dft
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2020
url	https://doaj.org/article/1a2c7f7b2c044b2fac2bef27d44a8cef
work_keys_str_mv	AT nurnajwaalyanimohdnabil conformationalandtopologyanalysisofdiphenylthioureaanddiarylhalidethioureacompoundsusingdft AT leesinang conformationalandtopologyanalysisofdiphenylthioureaanddiarylhalidethioureacompoundsusingdft
_version_	1718394615433789440

Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT

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