Abstract
Nonempirical quantum-chemical calculations have been performed in the 4-31G basis on the equilibrium geometry and vibrational frequencies of difluorochloromethane, as well as on the transition state in the decomposition CHF2Cl→CF2+HCl. The potentialenergy surface has been constructed and a simplified 1D dynamic model has been formulated for the reaction, which is based on dividing the degrees of freedom into active (dynamic) and adiabatic ones. Measurements on the reaction kinetics have been analyzed from calculations on the rate constant from the RRKM theory and within the framework of the 1D model.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 23, No. 3, pp. 274–281, May–June 1987.
I am indebted to M. V. Bazilevskii, M. Ya. Gol'denberg, S. Ya. Umanskii, A. I. Voronin, and M. A. Teitel'boim for useful discussions.
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Ryaboi, V.M. A theoretical study of the unimolecular decomposition of difluorochloromethane. Theor Exp Chem 23, 255–260 (1987). https://doi.org/10.1007/BF00531376
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DOI: https://doi.org/10.1007/BF00531376