A COMPUTATIONAL EVALUATION OF THE STRUCTURE AND HEAT OF FORMATION OF HALOTRIFLUOROMETHYLSULFANE COMPOUNDS XC(O)SCF3 (X = F and Cl)
C. Buend??a-atencio
INIFTA, Facultad de Ciencias Exactas, Universidad Nacional de La Plata Grupo de QuГmica CuГЎntica y TeГіrica, Facultad de Ciencias Exactas y Naturales, Universidad de Cartagena
cbuendia92@inifta.unlp.edu.ar
Keywords: halotrifluoromethylsulfane, quantum chemistry, ab initio calculations, geometric structure, enthalpies of formation
Pages: 588-592
Abstract
Enthalpies of formation ((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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