35Cl NQR Spectra and ab initio Calculations of gem-Substituted 1-Chlorocyclohexane Derivatives期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

按检索

35Cl NQR Spectra and ab initio Calculations of gem-Substituted 1-Chlorocyclohexane Derivatives

Authors:	V P Feshin M G Voronkov E V Feshina

Institution:	(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

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.

Keywords:
本文献已被 SpringerLink 等数据库收录！