Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

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Яндекс.Метрика

Поиск по журналу

Журнал структурной химии

2012 год, номер 3

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 Química Cuántica y Teórica, Facultad de Ciencias Exactas y Naturales, Universidad de Cartagena
cbuendia92@inifta.unlp.edu.ar
Ключевые слова: halotrifluoromethylsulfane, quantum chemistry, ab initio calculations, geometric structure, enthalpies of formation
Страницы: 588-592

Аннотация

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.