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

Enthalpies of formation (ΔH⁰ <sub>f298K</sub> (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 optimiz...

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Autor principal: Buendía Atencio, Cristian Ignacio
Formato: Articulo Comunicacion
Lenguaje:Inglés
Publicado: 2012
Materias:
Química
Halotrifluoromethylsulfane
Quantum chemistry
ab initio calculations
Geometric structure
Enthalpies of formation
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/130940
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-130940
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Halotrifluoromethylsulfane
Quantum chemistry
ab initio calculations
Geometric structure
Enthalpies of formation
spellingShingle Química
Halotrifluoromethylsulfane
Quantum chemistry
ab initio calculations
Geometric structure
Enthalpies of formation
Buendía Atencio, Cristian Ignacio
A computational evaluation of the structure and heat of formation of halotrifluoromethyl-sulfane compounds XC(O)SCF₃ (X = F and Cl)
topic_facet Química
Halotrifluoromethylsulfane
Quantum chemistry
ab initio calculations
Geometric structure
Enthalpies of formation
description Enthalpies of formation (ΔH⁰ <sub>f298K</sub> (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.
format Articulo
Comunicacion
author Buendía Atencio, Cristian Ignacio
author_facet Buendía Atencio, Cristian Ignacio
author_sort Buendía Atencio, Cristian Ignacio
title A computational evaluation of the structure and heat of formation of halotrifluoromethyl-sulfane compounds XC(O)SCF₃ (X = F and Cl)
title_short A computational evaluation of the structure and heat of formation of halotrifluoromethyl-sulfane compounds XC(O)SCF₃ (X = F and Cl)
title_full A computational evaluation of the structure and heat of formation of halotrifluoromethyl-sulfane compounds XC(O)SCF₃ (X = F and Cl)
title_fullStr A computational evaluation of the structure and heat of formation of halotrifluoromethyl-sulfane compounds XC(O)SCF₃ (X = F and Cl)
title_full_unstemmed A computational evaluation of the structure and heat of formation of halotrifluoromethyl-sulfane compounds XC(O)SCF₃ (X = F and Cl)
title_sort computational evaluation of the structure and heat of formation of halotrifluoromethyl-sulfane compounds xc(o)scf₃ (x = f and cl)
publishDate 2012
url http://sedici.unlp.edu.ar/handle/10915/130940
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