A computational evaluation of the structure and heat of formation of halotrifluoromethyl-sulfane compounds XC(O)SCF3 (X = F and Cl)

Autor:	C. Buendía-Atencio
Rok vydání:	2012
Předmět:	Inorganic Chemistry Molecular geometry Solid-state physics Chemistry Ab initio quantum chemistry methods Composite number Materials Chemistry Physical chemistry Physical and Theoretical Chemistry Conformational isomerism Quantum chemistry Standard enthalpy of formation
Zdroj:	Journal of Structural Chemistry. 53:582-587
ISSN:	1573-8779 0022-4766
DOI:	10.1134/s0022476612030249
Popis:	Enthalpies of formation (ΔH ,298K 0 (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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::edd1689439964d1e7488c86cd9f87c49 https://doi.org/10.1134/s0022476612030249 Zobrazit plný text záznamu Plný text ve formátu PDF