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Quantum-chemical study of the coordination isomerism of P(V)-P(IV) in chlorophosphoric heterocyclic compounds

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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 optimization 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.

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Authors and Affiliations

  1. Institute of Technical Chemistry, Ural Branch of the Russian Academy of Sciences, Perm, 614013

    V. P. Feshin

  2. Perm State University, Perm, 614990, Russia

    G. B. Soifer

Authors
  1. V. P. Feshin
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  2. G. B. Soifer
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 2, pp. 294–298, February, 2007.

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Feshin, V.P., Soifer, G.B. Quantum-chemical study of the coordination isomerism of P(V)-P(IV) in chlorophosphoric heterocyclic compounds. Chem Heterocycl Compd 43, 238–242 (2007). https://doi.org/10.1007/s10593-007-0037-6

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  • DOI: https://doi.org/10.1007/s10593-007-0037-6

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