ab initio Method on the Mechanism of Acetalization of 2-Methoxybenzaldehyde Using Halogen Acid Catalysts

摘要

ab initio method used on the mechanism of acetalization of 2-methoxybenzaldehyde.ab initio method is a quantum mechanical approximate calculation and derived directly only from theoretical principles.All geometry optimizations were performed using 3-21G and 6-31G* basis set with Hyperchem 8.0 software(windows version).The aim of this study was to focus on the study of the mechanism of acetalization of 2-methoxybenzaldehyde using hydrochloric acid as catalysts.The computational calculation not only provided possible reaction steps but also provided possible energy change in each step of the reaction mechanism of acetalization of 2-methoxybenzaldehyde.The result showed that 2-methoxybenzaldehyde(0 kJ/mol)has the lowest energy and electronegativity compared to acetal product(-17.43 kj/mol)and a labile hemiacetal(448.33 kJ/mol)due to its stability and the influence of neighbour atom.