Studies on the thermodynamic and kinetic properties of the insertion reactions for 1XAl (X = H, Na, F, Cl, SH) with polar molecule hydrogen chloride at 200–1000 K

Abstract

The insertion reactions of 1XAl (X=H, Na, F, Cl, SH) with polar molecule hydrogen chloride have been investigated at the B3LYP/6-311+G(d, p) level, which have three-membered ring transition states (TSs). Moreover, the general statistical thermodynamics and Eyring transition state theory with Wigner correction were used to study the thermodynamic and kinetic properties of these reaction channels within the temperature range 200–1000 K. It is concluded that with the rise of the temperature, the reaction equilibrium constant K decreases sharply, while the reaction rate constant k increases slowly for all these insertion reactions. And the reaction channel, in which X=Na, has both thermodynamic and kinetic advantages comparing with other concerned reactions, especially at low temperature.