ELECTRONIC AND SPATIAL STRUCTURE OF FIVE-MEMBERED OXYGEN- OR SULFUR-CONTAINING CYCLIC PHOSPHORUS AND ARSENIC COMPOUNDS BASED ON QUANTUM-CHEMICAL CALCULATIONS

Authors

  • В. П. Фешин Institute of Technical Chemistry, Urals Branch of the Russian Academy of Sciences, Perm 614990
  • Е. В. Фешина Institute of Technical Chemistry, Urals Branch of the Russian Academy of Sciences, Perm 614990
  • Л. И. Жижина Institute of Technical Chemistry, Urals Branch of the Russian Academy of Sciences, Perm 614990

DOI:

https://doi.org/10.1007/8015

Keywords:

five-membered oxygen- or sulfur-containing cyclic phosphorus and arsenic compounds, quantum chemical calculations, electronic and spatial structure

Abstract

We have carried out nonempirical quantum-chemical  calculations for five-membered heterocyclic molecules containing O or S atoms and  also  P  or As atoms in the ring, using RHF/6-31G(d) and MP2/6-31G(d)  methods  with  full  optimization of their geometry. We have studied their electronic and spatial structure and the characteristics of the interaction between atoms in the molecules.

How to Cite
Feshin, V. P.; Feshina, E. V.; Zhizhina, L. I.  Chem. Heterocycl. Compd. 2006, 42, 551. [Khim. Geterotsikl. Soedin. 2006, 629.]

For this article in the English edition, see DOI 10.1007/s10593-006-0125-z


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Published

2023-08-30

Issue

No. 4 (2006)

Section

Original Papers