Study of a surface of the potential energy for processes of alkanes free-radical iodination by B3LYP/DGDZVP method

O. Kh Poleshchuk, A. G. Yureva, V. D. Filimonov, G. Frenking

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7 Citations (Scopus)

Abstract

We have analyzed by means of DFT calculations in conjunction with all-electron DGDZVP basis sets the thermodynamics of alkane free-radical iodination. The thermodynamic analysis of the radical iodination of some saturated hydrocarbons by t-butyl hypoiodite in the gas phase and solution with the use of the B3LYP/DGDZVP was carried out. The DFT calculations make predictions about the thermodynamic probability of the radical iodination of the saturated hydrocarbons when they interact with t-BuOI. The activation energy and the rate constants for reaction of hydrogen abstraction by the t-butoxyl radical prove a possibility of the iodination reaction by t-butyl hypoiodite. The probability of participation of polyvalent iodine in the process of iodination is discussed.

Original languageEnglish
Pages (from-to)67-72
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume912
Issue number1-3
DOIs
Publication statusPublished - 30 Oct 2009

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Keywords

  • B3LYP/DGDZVP
  • DFT calculations
  • Radical iodination of alkanes
  • The activation energy

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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