title: Reassessment of the Thermodynamic, Kinetic, and Spectroscopic Features of Cyanomethanimine Derivatives: A Full Anharmonic Perturbative Treatment.
abstract: 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.
authors.affiliation: Scuola Normale Superiore , piazza dei Cavalieri 7, 56125 Pisa, Italy.
authors.forename: Fanny
authors.initials: F
authors.lastname: Vazart
authors.affiliation: Scuola Normale Superiore , piazza dei Cavalieri 7, 56125 Pisa, Italy.
authors.forename: Danilo
authors.initials: D
authors.lastname: Calderini
authors.affiliation: Scuola Normale Superiore , piazza dei Cavalieri 7, 56125 Pisa, Italy.
authors.forename: Dimitrios
authors.initials: D
authors.lastname: Skouteris
authors.affiliation: Scuola Normale Superiore , piazza dei Cavalieri 7, 56125 Pisa, Italy.
authors.forename: Camille
authors.initials: C
authors.lastname: Latouche
authors.affiliation: Scuola Normale Superiore , piazza dei Cavalieri 7, 56125 Pisa, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
mesh_terms: D007097:Imines / Q000737:chemistry*; D007700:Kinetics; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014732:Vibration
chemical_list: D007097:Imines; C024664:methyleneimine