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dc.creatorOstojić, Bojana
dc.creatorĐorđević, Dragana
dc.date.accessioned2019-01-30T17:29:15Z
dc.date.available2019-01-30T17:29:15Z
dc.date.issued2012
dc.identifier.issn0009-2614
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/952
dc.description.abstractThe results of an investigation into barrier heights for methyl group torsion in the ground electronic state of 1,4,6-trimethylnaphthalene (TMN) is presented. Different approaches (HF, MP2, B3LYP, CCSD(T)) have been employed to determine the barrier heights. The stability of HOMO and LUMO is determined by pi*-sigma* hyperconjugation. The results of the calculations show that there is an increase in the conformational deformability of the aromatic systems in 1,4,6-TMN compared to naphthalene. The deformation energies and the frequencies of the lowest out-of-plane ring deformations correlate well with the nucleus-independent chemical shift (NICS) values for the aromatic rings in 1,4,6-TMN and naphthalene.en
dc.publisherElsevier Science Bv, Amsterdam
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS//
dc.rightsrestrictedAccess
dc.sourceChemical Physics Letters
dc.titleAb initio and density functional study of barrier heights for methyl group torsion and conformational deformability in 1,4,6-trimethylnaphthaleneen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЂорђевић, Драгана; Остојић, Бојана;
dc.citation.volume536
dc.citation.spage19
dc.citation.epage25
dc.citation.other536: 19-25
dc.citation.rankM22
dc.identifier.doi10.1016/j.cplett.2012.03.078
dc.identifier.rcubConv_2795
dc.identifier.scopus2-s2.0-84861575217
dc.identifier.wos000303661400004
dc.type.versionpublishedVersion


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