Abstract
Enthalpies of formation (ΔH 0 f,298K (g)) are calculated for syn and anti conformers of FC(O)SCF3 and ClC(O)SCF3 using the atomization methods with the Gaussian-n composite methods for which experimental values do not exist. DFT approaches and MP2 methods are employed to optimize the molecular geometries of XC(O)SCF3 (X = F and Cl). Excellent results are obtained with the reported experimental data.
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Original Russian Text Copyright © 2012 by C. Buendía-Atencio
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 53, No. 3, pp. 588–592, May–June, 2012.
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Buendía-Atencio, C. A computational evaluation of the structure and heat of formation of halotrifluoromethyl-sulfane compounds XC(O)SCF3 (X = F and Cl). J Struct Chem 53, 582–587 (2012). https://doi.org/10.1134/S0022476612030249
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DOI: https://doi.org/10.1134/S0022476612030249