INIFTA 05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
A computational evaluation of the structure and heat of formation of halotrifluoromethylsulfane compounds XC(O)SCF3 (X=F and Cl)
Autor/es:
CRISTIAN BUENDIA ATENCIO
Revista:
JOURNAL OF STRUCTURAL CHEMISTRY
Editorial:
SPRINGER
Referencias:
Año: 2012 vol. 53
ISSN:
0022-4766
Resumen:
Enthalpies of formation (∆H°f,298K (g)) were 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 are inexistent. DFT approaches and MP2 methods have been employed to optimize the molecular geometries of XC(O)SCF3 (X=F and Cl). Excellent results have been obtained with the reported experimental data.
