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

Research output: Contribution to journalArticle

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

Fingerprint

Alkanes
Halogenation
Potential energy
free radicals
alkanes
Free Radicals
potential energy
Thermodynamics
Hydrocarbons
Discrete Fourier transforms
thermodynamics
Iodine
iodine
Hydrogen
Rate constants
Activation energy
Gases
vapor phases
activation energy
Electrons

Keywords

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

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Study of a surface of the potential energy for processes of alkanes free-radical iodination by B3LYP/DGDZVP method. / Poleshchuk, O. Kh; Yureva, A. G.; Filimonov, V. D.; Frenking, G.

In: Journal of Molecular Structure: THEOCHEM, Vol. 912, No. 1-3, 30.10.2009, p. 67-72.

Research output: Contribution to journalArticle

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AB - 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.

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