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dc.creatorStankovic, Branislav
dc.creatorOstojić, Bojana
dc.creatorPopović, Aleksandar R.
dc.creatorGruden, Maja
dc.creatorĐorđević, Dragana
dc.date.accessioned2019-01-30T17:49:39Z
dc.date.available2019-01-30T17:49:39Z
dc.date.issued2016
dc.identifier.issn0304-3894
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1917
dc.description.abstractIn this study we present a theoretical investigation of the molecular properties of nitrodibenzofurans (NDFs) and dinitrodibenzofurans (DNDFs) and their relation to mutagenic activity. Equilibrium geometries, relative energies, vertical ionization potentials (IP), vertical electron activities (EA), electronic dipole polarizabilities, and dipole moments of all NDFs and three DNDFs calculated by Density Functional Theory (DFT) methods are reported. The Ziegler/Rauk Energy Decomposition Analysis (EDA) is employed for a direct estimate of the variations of the orbital interaction and steric repulsion terms corresponding to the nitro group and the oxygen of the central ring of NDFs. The results indicate differences among NDF isomers for the cleavage of the related bonds and steric effects in the active site. The results show a good linear relationship between polarizability ( LT alpha>), anisotropy of polarizability (Delta alpha), the summation of IR intensities (Sigma I-IR) and the summation of Raman activities (Sigma A(Raman)) over all 3N-6 vibrational modes and experimental mutagenic activities of NDF isomers in Salmonella typhimurium TA98 strain. The polarizability changes with respect to the nu(sNO+CN) vibrational mode are in correlation with the mutagenic activities of NDFs and suggest that intermolecular interactions are favoured along this coordinate.en
dc.publisherElsevier Science Bv, Amsterdam
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172015/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Hazardous Materials
dc.subjectNitrodibenzofuransen
dc.subjectDinitrodibenzofuransen
dc.subjectEnvironmental pollutantsen
dc.subjectDensity functional theoryen
dc.subjectMutagenic activityen
dc.titleTheoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activityen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractГруден, Маја; Ђорђевић, Драгана; Остојић, Бојана; Станковиц, Б; Поповић, Aлександар Р.;
dc.citation.volume318
dc.citation.spage623
dc.citation.epage630
dc.citation.other318: 623-630
dc.citation.rankaM21
dc.identifier.pmid27475460
dc.identifier.doi10.1016/j.jhazmat.2016.07.035
dc.identifier.rcubConv_3587
dc.identifier.scopus2-s2.0-84979656132
dc.identifier.wos000383003200069
dc.type.versionpublishedVersion


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