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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| Formato: | Articulo Comunicacion |
| Lenguaje: | Inglés |
| Publicado: |
2012
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| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/130940 |
| Aporte de: |
| Sumario: | 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. |
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