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Molecular, thermodynamic, and kinetic parameters of iodomethanes and iodomethyl radicals: ab initio calculations

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Abstract

The wave functions and enthalpies of formation of the ground states of iodomethanes CH4− x Ix and iodomethyl radicals CH3−x Ix. (x = 1−3) were calculated ab initio with regard to electron correlation. The geometries of the molecules of these compounds were determined, as well as the normal mode frequencies and other parameters, which were used for calculating the thermodynamic functions in the 0–1500 K range. These functions were used for calculating the constants of the CH4−x Ix ⇄ CH4−x I x−1 + I and CH4–x Ix + I ⇄ CH4− x I x–1 + I2 equilibria, which, in turn, were used for calculating the corresponding rate constants in the high concentration limit.

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Authors and Affiliations

  1. St. Petersburg State University, St. Petersburg, Russia

    B. P. Dymov, G. A. Skorobogatov & E. P. Tschuikow-Roux

  2. University of Calgary, Calgary, Canada

    B. P. Dymov, G. A. Skorobogatov & E. P. Tschuikow-Roux

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  1. B. P. Dymov
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  2. G. A. Skorobogatov
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  3. E. P. Tschuikow-Roux
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Additional information

Translated from Zhurnal Obshchei Khimii, Vol. 74, No. 11, 2004, pp. 1812–1822.

Original Russian Text Copyright © 2004 by Dymov, Skorobogatov, Tschuikow-Roux.

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Dymov, B.P., Skorobogatov, G.A. & Tschuikow-Roux, E.P. Molecular, thermodynamic, and kinetic parameters of iodomethanes and iodomethyl radicals: ab initio calculations. Russ J Gen Chem 74, 1686–1696 (2004). https://doi.org/10.1007/s11176-005-0084-6

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