Molecular structure and conformational transitions of dichloroacetylchloride |
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| Authors: | G. B. Soifer V. P. Feshin |
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| Affiliation: | (1) Perm State University, Russia;(2) Institute of Technical Chemistry, Ural Division, Russian Academy of Sciences, Perm |
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| Abstract: | 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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| Keywords: | dichloroacetylchloride ab initio calculations molecular structure of conformers potential curve of internal rotation |
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