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Title: | Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method | Authors: | Stanković, Branislav Ostojić, B. D. Gruden, M. Popović, A. Đorđević, D. S. |
Issue Date: | 16-Sep-2016 | Journal: | Chemical Physics Letters | 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 π-electron system is the origin of enhanced stability in laterally substituted (CH3, Cl and NO2) naphthalenes. The results for Caryl-CH3 system indicate more steric repulsion in going from 2,7-DMN to 1,8-DMN following the increase of relative energies. |
URI: | https://dspace.ffh.bg.ac.rs/handle/123456789/476 | ISSN: | 0009-2614 | DOI: | 10.1016/j.cplett.2016.08.056 |
Appears in Collections: | Journal Article |
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