QUANTUM-CHEMICAL STUDY OF THE COORDINATION ISOMERISM OF P(V)-P(IV) IN CHLOROPHOSPHORIC HETEROCYCLIC COMPOUNDS

Authors

  • В. П. Фешин Institute of Technical Chemistry, Ural Branch of the Russian Academy of Sciences, Perm 614013
  • Г. Б. Сойфер Perm State University, Perm 614990

DOI:

https://doi.org/10.1007/7689

Keywords:

chlorophosphoric heterocyclic compounds, non-empirical quantum-chemical calculations, isomeric form structure, chlorotropic conversion

Abstract

Using the RHF/6-31G* method calculations have been carried out on the isomeric  chlorophosphoric heterocyclic molecules C6H4O2PCl2N=CClX3 and C6H4O2PCl=NCCl2CX3 (X = F and Cl) with full optimi-
zation of their geometries. Conclusions are drawn regarding the chlorotropic conversion of these isomers which contain phosphorus with  coordination numbers V and IV. The relative stabilization energies  of the isomeric compounds have been determined for variation of X.

How to Cite
Feshin, V. P.; Soifer, G. B.  Chem. Heterocycl. Compd. 2007, 43, 238. [Khim. Geterotsikl. Soedin. 2007, 294.]

For this article in the English edition see DOI 10.1007/s10593-007-0037-6


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Published

2023-04-04

Issue

No. 2 (2007)

Section

Original Papers