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dc.creatorOstojić, Bojana
dc.creatorĐorđević, Dragana
dc.date.accessioned2019-01-30T17:43:22Z
dc.date.available2019-01-30T17:43:22Z
dc.date.issued2015
dc.identifier.issn0045-6535
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1614
dc.description.abstractThe physico-chemical properties of nitroazaphenanthrene isomers: 4-nitro-9-azaphenanthrene (4-N-9-Aph), 5-nitro-9-azaphenanthrene (5-N-9-Aph), 6-nitro-4-azaphenanthrene (6-N-4-Aph), 8-nitro-1-azaphenanthrene (8-N-1-Aph), and 8-nitro-4-azaphenanthrene (8-N-4-Aph) have been investigated theoretically using Density Functional Theory (DFT) calculations. Equilibrium geometries, relative stability, ionization potentials, electron affinities, molecular electrostatic potentials, dipole moments, electric polarizabilities, and vibrational properties of these isomers are presented. Averaged O-N-C-C dihedral angle, dipole moment, polarizability, the summation of IR intensities (Sigma I-IR) and the summation of Raman activities (Sigma A(Raman)) over all 3N-6 vibrational degrees of freedom are sensitive to the structure of isomers. A very good linear relationship between Sigma A(Raman) values (R = 1.00) and the Salmonella typhimurium strain TA98(-S9) mutagenic activity of the investigated nitroazaphenanthrene isomers (Tokiwa et al., 2003) reveals a very important role of inductive and dispersive forces on the mutagenic pathways of the investigated isomers.en
dc.publisherPergamon-Elsevier Science Ltd, Oxford
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsrestrictedAccess
dc.sourceChemosphere
dc.subjectNitro polycyclic aromatic hydrocarbonsen
dc.subjectNitroazaphenanthrenesen
dc.subjectDFT calculationsen
dc.subjectDipole polarizabilityen
dc.subjectEnvironmental pollutantsen
dc.subjectMutagenic activityen
dc.titleElectronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractОстојић, Бојана; Ђорђевић, Драгана;
dc.citation.volume135
dc.citation.spage319
dc.citation.epage324
dc.citation.other135: 319-324
dc.citation.rankM21
dc.identifier.pmid25974009
dc.identifier.doi10.1016/j.chemosphere.2015.04.073
dc.identifier.rcubConv_3358
dc.identifier.scopus2-s2.0-84930436414
dc.identifier.wos000356740900041
dc.type.versionpublishedVersion


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