New Article in JCTC

Re-Assessment of the Thermodynamic, Kinetic, and Spectroscopic Features of Cyanomethanimine Derivatives: A Full Anharmonic Perturbative Treatment.

Herein we report a full thermodynamic and vibrational investigation rooted into the Density Functional Theory (DFT) on C-cyanomethanimine conformers. We show that 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 conformers, 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.

Authors of this article: Fanny Vazart , Danilo Calderini , Dimitrios Skouteris , Camille Latouche , and Vincenzo Barone