Russian Journal of Physical Chemistry B

, Volume 2, Issue 5, pp 716–719 | Cite as

The mechanism of reactions of phosphorus-containing molecules with chloral: Density functional theory calculations

  • R. M. Aminova
  • L. I. Savostina
Reactivity. Kinetics of Chemical Reactions. Catalysis

Abstract

The most probable mechanisms of bimolecular interactions between a complex heterocyclic salicylic acid derivative, “phosphite,“ and chloral were for the first time studied by the density functional theory method. It was found theoretically that the reaction could develop in three different channels, (a) with six-membered heteroring opening and the formation of a seven-membered product and (b, c) as a Perkov-type reaction leading to (b) acyclic or (c) cyclic vinyl phosphates. The structures of the reagents, products, intermediates, and transition states were calculated with complete geometry optimization. All stationary points were identified by calculations of force constant matrices. For all transition states, intrinsic reaction coordinates were calculated. A comparison with the experimental data was performed.

Keywords

Phosphite Density Functional Theory Calculation Density Functional Theory Method Prereaction Complex Vinyloxy 

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Copyright information

© Pleiades Publishing, Ltd. 2008

Authors and Affiliations

  • R. M. Aminova
    • 1
  • L. I. Savostina
    • 2
  1. 1.Kazan State UniversityKazanRussia
  2. 2.Zavoiskii Physicotechnical Institute, Kazan Scientific CenterRussian Academy of SciencesKazanRussia

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