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dc.creatorOstojić, Bojana
dc.creatorStankovic, Branislav
dc.creatorĐorđević, Dragana
dc.date.accessioned2019-01-30T17:42:50Z
dc.date.available2019-01-30T17:42:50Z
dc.date.issued2014
dc.identifier.issn0045-6535
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1592
dc.description.abstractThere is little information available on methyl derivatives of anthracene and their interaction with the enzymes of bacterial consortia that could be found in petroleum sludge. In this study a theoretical investigation of all dimethylanthracenes (DMA) isomers and their relation to biodegradation are presented. Equilibrium geometries, ionization potentials (IP), electronic affinities (EA), dipole moments and electronic dipole polarizabilities of DMA isomers calculated by Density Functional Theory (DFT) methods are reported. The calculated IP and EA values vary little along the series of isomers. The polarizability values ([alpha], Delta alpha, and alpha(yy)) increase on passing from meso,meso- and alpha,meso- to beta,beta-DMA isomers. The computed polarizability values of DMAs can be used as predictors in determining differences in biodegradation rates of DMAs. The summation over Raman activity Sigma A(Raman) over 3N-6 vibrational modes is sensitive to the position of the methyl substituent. The Sigma A(Raman) values of 1-methylanthracene (MA), 2-MA, 2,9-DMA and 9,10-DMA are consistent with observed mutagenic activities in Salmonella Typhimurium strains TA98 and TA100.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)/172015/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/43007/RS//
dc.relationScientific Computing Laboratory of the Institute of Physics in Belgrade
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/261499/EU//
dc.rightsrestrictedAccess
dc.sourceChemosphere
dc.subjectPolycyclic aromatic hydrocarbonsen
dc.subjectDimethylanthracene isomersen
dc.subjectDFT calculationsen
dc.subjectEnvironmental pollutantsen
dc.subjectBiodegradation ratesen
dc.subjectMutagenicityen
dc.titleTheoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicityen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractОстојић, Бојана; Станковиц, Бранислав; Ђорђевић, Драгана;
dc.citation.volume111
dc.citation.spage144
dc.citation.epage150
dc.citation.other111: 144-150
dc.citation.rankM21
dc.identifier.pmid24997911
dc.identifier.doi10.1016/j.chemosphere.2014.03.067
dc.identifier.rcubConv_3181
dc.identifier.scopus2-s2.0-84903633354
dc.identifier.wos000339601600020
dc.type.versionpublishedVersion


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