35Cl NQR Spectra and ab initio Calculations of gem-Substituted 1-Chlorocyclohexane Derivatives |
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Authors: | V. P. Feshin M. G. Voronkov E. V. Feshina |
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Affiliation: | (1) Institute of Technical Chemistry, Ural Division, Russian Academy of Sciences, Perm, Russia;(2) Favorskii Irkutsk Institute of Chemistry, Siberian Division, Russian Academy of Sciences, Irkutsk, Russia |
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Abstract: | The 35Cl NQR spectra of gem-substiutted 1-chlorocyclohexane derivatives C6H10XCl (X = H, CH3, CH3O, Cl) at 77 K were measured. Ab initio RHF/6-31G(d) calculations of their conformers, and also of conformers of monosubstituted cyclohexanes were performed. Based on the calculation results, the NQR lines were assigned and the conformational energies of the substituents were evaluated. The relative conformational energies of the Cl atom and CH3O group disagree with previous data. |
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