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dc.creatorOstojić, Bojana
dc.creatorĐorđević, Dragana
dc.date.accessioned2019-01-30T17:29:11Z
dc.date.available2019-01-30T17:29:11Z
dc.date.issued2012
dc.identifier.issn0045-6535
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/947
dc.description.abstractThere is little information on trimethylnaphthalenes (TMNs) which are constituents of diesel fuel and bitumen emissions. In this study, a theoretical investigation of the electronic properties of all trimethylnaphthalene (TMN) isomers and their relation to biodegradation are presented. Equilibrium geometries, ionization potentials (IPs), electron affinities (EAs), dipole moments and electronic dipole polarizabilities of TMN isomers calculated by ab initio and Density Functional Theory (DFT) methods are reported. Polarizability and dipole moment computations have been performed in gas and in water solution using the polarizable continuum model (PCM). The results obtained show that the IP value varies little along the series of isomers while averaged static dipole polarizabilities ((alpha)) increase on passing from alpha,alpha,alpha-TMN to beta,beta,beta-TMN isomers. This indicates that the binding affinity between TMNs and active site of bacterial enzymes is mainly determined by dispersive and inductive effects. Therefore, the computed polarizability values of TMNs can be used as predictors of the rates of biodegradation of TMNs.en
dc.publisherPergamon-Elsevier Science Ltd, Oxford
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.rightsrestrictedAccess
dc.sourceChemosphere
dc.subjectTrimethylnaphthalenesen
dc.subjectPolarizabilitiyen
dc.subjectDipole momenten
dc.subjectAb initioen
dc.subjectDensity Functional Theoryen
dc.subjectBiodegradationen
dc.titleThe electronic properties of trimethylnaphthalenes as properties for the prediction of biodegradation rates: Ab initio and DFT studyen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЂорђевић, Драгана; Остојић, Бојана;
dc.citation.volume88
dc.citation.issue1
dc.citation.spage91
dc.citation.epage97
dc.citation.other88(1): 91-97
dc.citation.rankM21
dc.identifier.pmid22440638
dc.identifier.doi10.1016/j.chemosphere.2012.02.071
dc.identifier.rcubConv_2800
dc.identifier.scopus2-s2.0-84962367275
dc.identifier.wos000304235700013
dc.type.versionpublishedVersion


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