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dc.creatorBaranac-Stojanović, Marija
dc.creatorStojanović, Milovan
dc.creatorAleksić, Jovana
dc.date.accessioned2021-04-21T09:33:49Z
dc.date.available2021-04-21T09:33:49Z
dc.date.issued2021
dc.identifier.issn1144-0546
dc.identifier.issn1369-9261
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/4483
dc.description.abstractAromaticity–antiaromaticity switch upon singlet–triplet transition of some biologically and synthetically important monoheterocycles (heteroatom = N, O, Si, P, and S) derived from benzene, naphthalene and anthracene was studied by employing energetic, magnetic and structural aromaticity criteria, at the density functional theory (DFT) level. The relationship between spin density distribution, (anti)aromaticity and singlet–triplet energy gaps, in the studied molecules, was found. In general, spin delocalization results in antiaromaticity, spin density localization to one ring in bi- and tricycles localizes antiaromaticity and spin localization on a heteroatom reduces global and local antiaromaticity. The latter reaches nonaromaticity in the case of silicon atoms which have larger orbitals and show more tendency to accept unpaired electrons. Spin density localization in bi- and tricycles allows benzene subunit(s) to develop local aromaticity, which, when combined with nonaromatic silacycle and weak global antiaromaticity, results in overall triplet state weak aromaticity. The singlet–triplet energy gaps decrease with a decrease in the triplet state antiaromaticity and are the lowest for silicon-containing compounds.sr
dc.language.isoensr
dc.publisherRoyal Society of Chemistrysr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//sr
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4484
dc.rightsrestrictedAccesssr
dc.sourceNew Journal of Chemistrysr
dc.subjectbenzenesr
dc.subjectnaphthalenesr
dc.subjectanthracenesr
dc.subjectAromaticitysr
dc.subjectAromatizationsr
dc.subjectVehiclessr
dc.subjectSilicon compoundssr
dc.subjectSpin delocalizationssr
dc.subjectSinglet-triplet energy gapsr
dc.subjectSpin density distributionssr
dc.subjectDensity functional theorysr
dc.subjectEnergy gapsr
dc.subjectNaphthalenesr
dc.subjectSilicon compoundssr
dc.subjectAntiaromaticitysr
dc.titleTriplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracenesr
dc.typearticlesr
dc.rights.licenseARRsr
dcterms.abstractСтојановић, Милован; Aлексић, Јована; Баранац-Стојановић, Марија;
dc.citation.volume45
dc.citation.issue11
dc.citation.spage5060
dc.citation.epage5074
dc.citation.rankM22~
dc.description.otherSupplementary information: [https://cer.ihtm.bg.ac.rs/handle/123456789/4484]
dc.identifier.doi10.1039/d1nj00207d
dc.identifier.scopus2-s2.0-85102960034
dc.identifier.wos000631378900016
dc.type.versionpublishedVersionsr


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Приказ основних података о документу