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Vazart, F., Calderini, D., Skouteris, D., Latouche, C. & Barone, V. (2015) Reassessment of the Thermodynamic, Kinetic, and Spectroscopic Features of Cyanomethanimine Derivatives: A Full Anharmonic Perturbative Treatment. Journal of chemical theory and computation, 11 1165–1171.
Added by: Richard Baschera (2016-09-27 07:35:11) |
| Type de référence: Article DOI: 10.1021/ct501147a Numéro d'identification (ISBN etc.): 1549-9618 Clé BibTeX: Vazart2015d Voir tous les détails bibliographiques  |
Catégories: HORSIMN Créateurs: Barone, Calderini, Latouche, Skouteris, Vazart Collection: Journal of chemical theory and computation |
Consultations : 1/425
Indice de consultation : 3% Indice de popularité : 0.75% |
| Liens URLs http://dx.doi.org/10.1021/ct501147a |
| Résumé |
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Herein we report a full thermodynamic and vibrational investigation of C-cyanomethanimine isomers rooted into the Density Functional Theory (DFT) and the second-order vibrational perturbation theory (VPT2). We show that an anharmonic treatment affects dramatically the vibrational behavior of the molecules, especially thanks to the inclusion of interaction terms between the various modes. Furthermore, the equilibrium constant between the isomers, as well as the rate constant, have been obtained at both harmonic and anharmonic levels showing, as expected, slight but non-negligible differences. To support our investigation, dispersion effects have been employed. Herein we report a full thermodynamic and vibrational investigation of C-cyanomethanimine isomers rooted into the Density Functional Theory (DFT) and the second-order vibrational perturbation theory (VPT2). We show that an anharmonic treatment affects dramatically the vibrational behavior of the molecules, especially thanks to the inclusion of interaction terms between the various modes. Furthermore, the equilibrium constant between the isomers, as well as the rate constant, have been obtained at both harmonic and anharmonic levels showing, as expected, slight but non-negligible differences. To support our investigation, dispersion effects have been employed.
Added by: Richard Baschera |