Abstract
The insertion reactions of singlet aluminium monohalides 1(AlX) (X = F, Cl, Br) with hydrogen halides (HX) have been investigated by the DFT/B3LYP method at the B3LYP/6-311 + G(d, p) level, which involve three-membered ring transition states (TS). In addition, general statistical thermodynamics and Eyring transition state theory with the Wigner correction were used to study the thermodynamic and kinetic properties of these reaction channels within the temperature range of 200-1200 K. It is concluded that with increasing temperature, the reaction equilibrium constant K decreases sharply, while the reaction rate constant k increases gradually for all these insertion reactions. The orders are K(F) > K(Cl) > K(Br) and k(Br) > k(Cl) > k(F) over the entire temperature range of 200-1200 K, while the differences of lg K and lg k at low temperature are larger than those at high temperature.