Please use this identifier to cite or link to this item: https://open.uns.ac.rs/handle/123456789/20418
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dc.contributor.authorBielenica Anna-
dc.contributor.authorBeegum Shargina-
dc.contributor.authorMary Y. Sheena-
dc.contributor.authorMary Y. Shyma-
dc.contributor.authorThomas Renjith-
dc.contributor.authorArmaković Stevan-
dc.contributor.authorArmaković Sanja J.-
dc.contributor.authorMadeddu Silvia-
dc.contributor.authorStruga Marta-
dc.contributor.authorVan Alsenoy C.-
dc.date.accessioned2020-12-13T14:42:26Z-
dc.date.available2020-12-13T14:42:26Z-
dc.date.issued2020-
dc.identifier.issn0022-2860-
dc.identifier.urihttps://open.uns.ac.rs/handle/123456789/20418-
dc.description.abstract© 2019 Elsevier B.V. This manuscript presents the computational and experimental studies of a new thiourea derivative 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea (CNDCT). Scaled simulated and experimental IR and Raman spectra were compared and the vibrational modes are assigned to proper vibrations followed by potential energy distribution study. Weakening of N-H bond is observed from the red shift in NH stretching mode values from the theoretical wavenumber values. Natural bond orbital studies provide the stability of the molecule and predict the change properties upon the charge delocalization. Reactive sites in the molecule were identified using molecular electrostatic potential figures. According to QTAIM analysis, the locations of noncovalent interactions in CNDCT-1 and CNDCT-3 are practically the same. The difference in case of the CNDCT-2 is that noncovalent interaction is formed between atoms N7-H30, instead between atoms O20-C12. Average Local Ionization Energy (ALIE) and Fukui functions provide information about the exact atoms susceptible to various attacks. The tendency of the molecule to undergo air autoxidation was found from the bond dissociation energies (BDE) values and the interaction of the molecules with solvent system was analyzed using and radial distribution functions (RDF) obtained from molecular dynamics (MD) simulations. NLO studies indicate that the candidate molecule is a good NLO material compared to that of urea. Docking studies reveal that the title compound shows the inhibitory activity against Farnesoid X receptor.en
dc.language.isoen-
dc.relation.ispartofJournal of Molecular Structureen
dc.sourceCRIS UNS-
dc.source.urihttp://cris.uns.ac.rs-
dc.titleExperimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thioureaen
dc.typeJournal/Magazine Articleen
dc.identifier.doi10.1016/j.molstruc.2019.127587-
dc.identifier.scopus85077490940-
dc.identifier.urlhttps://www.cris.uns.ac.rs/record.jsf?recordId=114532&source=BEOPEN&language=enen
dc.relation.volume1205-
dc.identifier.externalcrisreference(BISIS)114532-
item.fulltextNo Fulltext-
item.grantfulltextnone-
crisitem.author.deptPrirodno-matematički fakultet, Departman za fiziku-
crisitem.author.parentorgPrirodno-matematički fakultet-
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