title: The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux.
abstract: The mechanism of Menshutkin reaction, NH(3) + CH(3)Cl = [CH(3)-NH(3)]+ + Cl-, has been thoroughly studied in both gas and solvent (H(2)O and cyclohexane) phase. It has been found that solvents favor the reaction, both thermodynamically and kinetically. The electronic activity that drives the mechanism of the reaction was identified, fully characterized, and associated to specific chemical events, bond forming/breaking processes, by means of the reaction electronic flux. This led to a complete picture of the reaction mechanism that was independently confirmed by natural bond-order analysis and the dual descriptor for chemical reactivity and selectivity along the reaction path.
authors.affiliation: Departamento de Física, Universidad de Chile, Av. Blanco Encalada, 2008, Santiago, Chile.
authors.forename: Santanab
authors.initials: S
authors.lastname: Giri
authors.forename: Ricardo
authors.initials: R
authors.lastname: Inostroza-Rivera
authors.forename: Bárbara
authors.initials: B
authors.lastname: Herrera
authors.forename: Alvaro S
authors.initials: AS
authors.lastname: Núñez
authors.forename: Fernando
authors.initials: F
authors.lastname: Lund
authors.forename: Alejandro
authors.initials: A
authors.lastname: Toro-Labbé