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Kinetics and Catalysis

, Volume 50, Issue 4, pp 518–526 | Cite as

Evolution of bond orders in the reversible reactions of alkylene oxides with R-β-hydroxyalkyl sulfides and the role of the intermolecular hydrogen bond in initiation and at intermediate reaction stages

  • R. F. Vasil’evEmail author
  • A. D. Malievskii
Article

Abstract

Semiempirical (PM3) calculations of the changes in the structures and energies of the reactants, intermediates, transition states, and final products have been carried out for the reversible reaction of β-hydroxyethyl methyl sulfide with propylene oxide. The evolution of the electron density distribution during the reaction is analyzed. It is demonstrated that the transformation proceeds via two intermediate products and the O⋯H⋯O bridge persists throughout the reaction pathway.

Keywords

Sulfur Atom Bond Order Propylene Oxide Oxirane Alkylene Oxide 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  1. 1.Emanuel Institute of Biochemical PhysicsRussian Academy of SciencesMoscowRussia

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