Molecular structure and conformational transitions of dichloroacetylchloride

被引：0
|
作者：
G. B. Soifer
V. P. Feshin
机构：
[1] Perm State University,Institute of Technical Chemistry, Ural Division
[2] Russian Academy of Sciences,undefined
来源：
Journal of Structural Chemistry | 2006年 / 47卷
关键词：
dichloroacetylchloride; calculations; molecular structure of conformers; potential curve of internal rotation;
D O I：
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学科分类号：
摘要：
RHF and MP2 techniques in 6–31G(d) basis set have been used to determine the structure of the isolated molecule CHCl2COCl in two stable conformations (cis-and gosh-), as well as in transition states arising due to the rotary motion of CHCl2 group around the C—C bond. The energy gap between the conformers and the relevant potential barriers has been calculated using the obtained potential dependence of the internal rotation. Plausible conformation of dichloroacetylchloride is discussed on the basis of 35Cl NQR.
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页码：371 / 374
页数：3
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