Structure and rotational isomerism of chloroacetyl chloride molecules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

Structure and rotational isomerism of chloroacetyl chloride molecules

Authors:	V. P. Feshin G. B. Soifer

Affiliation:	(1) Institute of Technical Chemistry, Ural Branch, Russian Academy of Sciences, ul. Lenina 13, Perm, 614990, Russia;(2) Perm State University, Perm, Russia

Abstract:	The structure of chloroacetyl chloroide (CH₂ClCOCl) molecule in different conformations arising from rotation of the CH₂Cl group about the C-C bond was determined by the Hartree-Fock RHF/6-31G(d) quantum-chemical calculations. The energy difference between the two stable rotamers was estimated at 5.9 kJ mol^?1, and barriers to intramolecular reorientations of the CH₂Cl group were calculated.

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