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Synthesis, X-Ray, spectroscopic characterization (FT-IR, NMR, UV-Vis) and quantum chemical calculations of some substituted benzoylthiourea derivatives

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dc.contributor.authorAbosadiya, HMen_US
dc.contributor.authorAnouar, Een_US
dc.contributor.authorYamin, BMen_US
dc.date.accessioned2024-05-29T03:25:10Z
dc.date.available2024-05-29T03:25:10Z
dc.date.issued2019
dc.descriptionJournal of Molecular Structure Volume 1194, 15 October 2019, Pages 48-56en_US
dc.description.abstractA new series of substituted benzoylthiourea derivatives namely N-(4-methoxybenzoyl)-N'-(3-hydroxyphenyl)thiourea (1a), N-(3-methoxybenzoyl)-N'-(3-hydroxyphenyl) thiourea (2a), N-(3-nitrobenzoyl)-N'-(3-hydroxyphenyl)thiourea (3a) and N-(4-phenylbenzoyl)-N'-(3-hydroxy phenyl) thiourea (4a) bearing phenolic groups were efficiently synthesized from the condensation reaction of benzoylisothiocyanate with 3-aminophenol. The molecular structures of la-4a are elucidated by FT-IR, UV-Vis, H-1 and C-13 NMR spectroscopic techniques. The four benzoylthiourea derivatives were obtained in crystalline forms by recrystallization in DMSO. X-ray chemical crystallographic study shows that la crystallizes in triclinic crystal system, while 2a-4a crystalize in monoclinic crystal system. The synthesized benzoylthiourea molecules adopt trans cis configuration with respect to the positions of carbonoylbenzoyl and 3-hydroxyphenyl groups respectively, against the thiono C=S bonds across their C -N bonds. The corresponding predicted z-matrix coordinates and spectral data of la-4a were obtained using DFT and TD-DFT methods. The quantum chemical calculation have been carried out using three hybrid functionals B3LYP, B3P86 and PBE0 combined with 6-31++G(d,p) basis set. The solvent effects were taken into account implicitly using IEF-PCM model. The experimental Z-matrix coordinates and the spectral data of the tilted compounds are relatively well reproduced with good correlations coefficients. (C) 2019 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molstruc.2019.05.060
dc.identifier.epage56
dc.identifier.isbn1872-8014
dc.identifier.issn0022-2860
dc.identifier.scopusWOS:000471778600007
dc.identifier.spage48
dc.identifier.urihttps://oarep.usim.edu.my/handle/123456789/11894
dc.identifier.volume1194
dc.languageEnglish
dc.language.isoen_USen_US
dc.publisherElsevier Science BVen_US
dc.relation.ispartofJournal Of Molecular Structureen_US
dc.sourceWeb Of Science (ISI)
dc.subjectThiourea derivativesen_US
dc.subjectN-(4-methoxybenzoyl)-N '-(3-hydroxyphenyl)thioureaen_US
dc.subjectX-rayen_US
dc.subjectNMRen_US
dc.subjectDFTen_US
dc.subjectTD-DFTen_US
dc.titleSynthesis, X-Ray, spectroscopic characterization (FT-IR, NMR, UV-Vis) and quantum chemical calculations of some substituted benzoylthiourea derivativesen_US
dc.typeArticleen_US
dspace.entity.typePublication

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