Приказ основних података о документу
The molecular properties of nitrobenzanthrone isomers and their mutagenic activities
dc.creator | Ostojić, Bojana | |
dc.creator | Stankovic, Branislav | |
dc.creator | Đorđević, Dragana | |
dc.date.accessioned | 2019-01-30T17:41:14Z | |
dc.date.available | 2019-01-30T17:41:14Z | |
dc.date.issued | 2014 | |
dc.identifier.issn | 0045-6535 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/1515 | |
dc.description.abstract | The mutagenic activity of five mono-substituted nitrobenzanthrones (NBA) has been determined in the Ames assay (Takamura-Enya et al., 2006). In the present study, a theoretical investigation of the electronic properties of all mono-substituted NBA isomers and their relation to mutagenic activity are presented. Equilibrium geometries, vertical ionization potentials (VIP), vertical electron affinities (VEA), relative energies, dipole moments and electronic dipole polarizabilities, and the IR and Raman spectra of NBA isomers calculated by Density Functional Theory (DFT) methods are presented. The position of the nitro group affects the spectral features of the IR and Raman spectra of the NBA isomers. The results show that a good linear relationship exists between the summation of Raman activities (Sigma A(Raman)) over all the 3N-6 vibrational modes and the mutagenic activity of the NBA isomers in Salmonella typhimurium strains. The spectroscopic results suggest that the unknown mutagenic activities of 4-NBA, 5-NBA, 6NBA, 8-NBA and 10-NBA are predicted to follow the order 4-NBA > 10-NBA > 5-NBA > 8-NBA >6-NBA. | en |
dc.publisher | Oxford : Pergamon-Elsevier Science Ltd | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172015/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/43007/RS// | |
dc.relation | info:eu-repo/grantAgreement/EC/FP7/261499/EU// | |
dc.rights | restrictedAccess | |
dc.source | Chemosphere | |
dc.subject | Nitrated benzanthrones | en |
dc.subject | Environmental pollutants | en |
dc.subject | Density Functional Theory | en |
dc.subject | IR and Raman spectra | en |
dc.subject | Mutagenic activity | en |
dc.title | The molecular properties of nitrobenzanthrone isomers and their mutagenic activities | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Станковиц, Бранислав; Ђорђевић, Драгана; Остојић, Бојана; | |
dc.citation.volume | 104 | |
dc.citation.spage | 228 | |
dc.citation.epage | 236 | |
dc.citation.other | 104: 228-236 | |
dc.citation.rank | M21 | |
dc.identifier.pmid | 24355164 | |
dc.identifier.doi | 10.1016/j.chemosphere.2013.11.057 | |
dc.identifier.scopus | 2-s2.0-84900628393 | |
dc.identifier.wos | 000334084500033 | |
dc.type.version | publishedVersion |