dc.creator | Ostojić, Bojana | |
dc.creator | Đorđević, Dragana | |
dc.date.accessioned | 2019-01-30T17:29:15Z | |
dc.date.available | 2019-01-30T17:29:15Z | |
dc.date.issued | 2012 | |
dc.identifier.issn | 0009-2614 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/952 | |
dc.description.abstract | The 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.publisher | Elsevier | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172001/RS// | |
dc.rights | restrictedAccess | |
dc.source | Chemical Physics Letters | |
dc.title | Ab initio and density functional study of barrier heights for methyl group torsion and conformational deformability in 1,4,6-trimethylnaphthalene | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Ђорђевић, Драгана; Остојић, Бојана; | |
dc.citation.volume | 536 | |
dc.citation.spage | 19 | |
dc.citation.epage | 25 | |
dc.citation.other | 536: 19-25 | |
dc.citation.rank | M22 | |
dc.identifier.doi | 10.1016/j.cplett.2012.03.078 | |
dc.identifier.scopus | 2-s2.0-84861575217 | |
dc.identifier.wos | 000303661400004 | |
dc.type.version | publishedVersion | |