Gas phase structures of trifluoroacetyl chloride, CF3C(O)Cl, and chlorodifluoroacetyl chloride, CF2ClC(O)Cl

被引：11
作者：
Gobbato, KI
Leibold, C
Centeno, S
DellaVedova, CO
Mack, HG
Oberhammer, H
机构：
[1] UNIV TUBINGEN,INST PHYS & THEORET CHEM,D-72076 TUBINGEN,GERMANY
[2] NATL UNIV LA PLATA,FAC CIENCIAS EXACTAS,PROGRAMA QUINOR QUIM ONORGAN,RA-1900 LA PLATA,ARGENTINA
来源：
JOURNAL OF MOLECULAR STRUCTURE | 1996年 / 380卷 / 1-2期
关键词：
electron diffraction; ab initio calculation; conformational isomerism; trifluoroacetyl chloride; chlorodifluoroacetyl chloride;
D O I：
10.1016/0022-2860(95)09187-4
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The geometric structures of trifluoroacetyl chloride, CF3C(O)Cl, and chlorodifluoroacetyl chloride, CF2ClC(O)Cl were determined by gas electron diffraction. The CF3 group in CF3C(O)Cl adopts an eclipsed orientation relative to the C=O double bond. In the predominant conformer of CF2ClC(O)Cl (93(3)%) the two chlorine atoms are gauche to each other (Theta(ClCCCl) = 75.4(10)degrees) with a small, contribution of the trans form (Theta(ClCCCl) = 180 degrees). The experimental geometric parameters are compared to those obtained by ab initio calculations.
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页码：55 / 61
页数：7
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