QUANTUM-CHEMICAL STUDY OF THE STRUCTURE OF 1,2,2,3,4,4-HEXACHLORO-1,3-DIPHOSPHETANE ISOMERS

Authors

  • Г. Б. Сойфер Perm State University, Perm 614000
  • В. П. Фешин Institute of Technical Chemistry, Ural Branch of the Russian Academy of Sciences, Perm

Keywords:

1,2,2,3,4,4-hexachloro-1,3-diphosphetane, cis and trans isomers, the RHF/6-31G* method, nonempirical calculations, molecular structure

Abstract

We have used the RHF/6-31G* method to optimize the geometric parameters of three isomers of the (ClP–CCl2)2 molecule. We have established that the trans isomer is the most stable, and that it is energetically more favorable than the two cis isomers by 7.8 and 14.2 kJ/mole respectively.

How to Cite
Soifer, G. B.; Feshin, V. P. Chem. Heterocycl. Compd. 2004, 40, 676. [Khim. Geterotsikl. Soedin. 2004, 793.]

For this article in the English edition, see DOI 10.1023/B:COHC.0000037325.12331.56

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Published

2004-05-25

Issue

No. 5 (2004)

Section

Original Papers