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dc.creatorStankovic, Branislav
dc.creatorOstojić, Bojana
dc.creatorGruden, Maja
dc.creatorPopović, Aleksandar R.
dc.creatorĐorđević, Dragana
dc.date.accessioned2019-01-30T17:49:14Z
dc.date.available2019-01-30T17:49:14Z
dc.date.issued2016
dc.identifier.issn0009-2614
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1897
dc.description.abstractFor all dimethylnaphthalenes (DMNs) the transition from a planar ring conformation to a nonplanar one results in energy increase in the range 1.7-2.4 kcal/mol. There is a linear relationship between averaged rigidity constant and relative energy of DMNs. The relative stability of DMNs does not follow the aromatic stabilization based on NICS values. The ETS-NOCV analysis shows that more efficient bonding in the pi-electron system is the origin of enhanced stability in laterally substituted (CH3, Cl and NO2) naphthalenes. The results for C-aryl-CH3 system indicate more steric repulsion in going from 2,7-DMN to 1,8-DMN following the increase of relative energies.en
dc.publisherElsevier Science Bv, Amsterdam
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS//
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)/172035/RS//
dc.rightsrestrictedAccess
dc.sourceChemical Physics Letters
dc.titleSubstituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV methoden
dc.typearticle
dc.rights.licenseARR
dcterms.abstractСтанковиц, Б; Ђорђевић, Драгана; Поповић, Aлександар Р.; Остојић, Бојана; Груден, Маја;
dc.citation.volume661
dc.citation.spage136
dc.citation.epage142
dc.citation.other661: 136-142
dc.citation.rankM22
dc.identifier.doi10.1016/j.cplett.2016.08.056
dc.identifier.rcubConv_3604
dc.identifier.scopus2-s2.0-84984616746
dc.identifier.wos000385332600023
dc.type.versionpublishedVersion


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