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Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method
dc.creator | Stanković, Branislav S. | |
dc.creator | Ostojić, Bojana D. | |
dc.creator | Gruden-Pavlović, Maja | |
dc.creator | Popović, Aleksandar R. | |
dc.creator | Đorđević, Dragana S. | |
dc.date.accessioned | 2018-11-22T00:37:07Z | |
dc.date.available | 2018-11-22T00:37:07Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 0009-2614 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/2331 | |
dc.description.abstract | For 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. (C) 2016 Elsevier B.V. All rights reserved. | en |
dc.publisher | Elsevier Science Bv, Amsterdam | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172015/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.rights | restrictedAccess | |
dc.source | Chemical Physics Letters | |
dc.title | Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Станковиц, Б.; Дордевиц, Д. С.; Поповић, Aлександар; Груден-Павловић, Маја; Остојиц, Б. Д.; | |
dc.citation.volume | 661 | |
dc.citation.spage | 136 | |
dc.citation.epage | 142 | |
dc.identifier.wos | 000385332600023 | |
dc.identifier.doi | 10.1016/j.cplett.2016.08.056 | |
dc.citation.other | 661: 136-142 | |
dc.citation.rank | M22 | |
dc.description.other | Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3619] | |
dc.type.version | publishedVersion | en |
dc.identifier.scopus | 2-s2.0-84984616746 |