Show simple item record

dc.creatorOstojić, Bojana
dc.creatorMisic, Slobodan
dc.creatorĐorđević, Dragana
dc.date.accessioned2019-01-30T17:37:48Z
dc.date.available2019-01-30T17:37:48Z
dc.date.issued2013
dc.identifier.issn0020-7608
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/1350
dc.description.abstractFor almost all trimethylnaphthalenes (TMNs), the transition from a planar equilibrium ring conformation to a nonplanar conformation characterized by the torsional angle of 20 degrees results in an energy increase of less than 2.5 kcal/mol. For some of them, it is less than 1.6 kcal/mol, which indicates that these molecules can change their conformation easily through intermolecular interactions. The results of the calculations reveal a linear relationship between the averaged rigidity constant and the relative energy for all planar TMNs. The changes of rings deformational energy imposed on -electron systems of TMNs by medium polarity are negligible (less than 0.05 kcal/mol). The aromaticity indices, based on nucleus-independent chemical shifts, indicate aromatic character of TMNs. The substitution increases the ring area more than the substitution. The increase of anisotropy of dipole polarizabilities with the decrease of the area of rings for all planar TMNs, dimethylnaphthalenes and methylnaphthalenes is noticed.en
dc.publisherWiley-Blackwell, Hoboken
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.rightsrestrictedAccess
dc.sourceInternational Journal of Quantum Chemistry
dc.subjecttrimethylnaphthalenesen
dc.subjectflexibilityen
dc.subjectaromaticityen
dc.subjectpolarizabilityen
dc.subjectab initio calcen
dc.subjectDFT calcen
dc.titleA theoretical study of conformational flexibility, magnetic properties, and polarizabilities of trimethylnaphthalenesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractОстојић, Бојана; Мисиц, Слободан; Ђорђевић, Драгана;
dc.citation.volume113
dc.citation.issue15
dc.citation.spage1890
dc.citation.epage1898
dc.citation.other113(15): 1890-1898
dc.citation.rankM22
dc.identifier.doi10.1002/qua.24414
dc.identifier.rcubConv_2991
dc.identifier.scopus2-s2.0-84961980739
dc.identifier.wos000320556800002
dc.type.versionpublishedVersion


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record