Open Accessab initio Method on the Mechanism of Acetalization of 2-Methoxybenzaldehyde Using Halogen Acid Catalysts
Author(s) -
Muhammad Yusuf,
Dahniar,
Destria Roza,
Marini Damanik
Publication year - 2019
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2019.21662
Subject(s) - chemistry , ab initio , computational chemistry , electronegativity , catalysis , basis set , reaction mechanism , ab initio quantum chemistry methods , halogen , organic chemistry , density functional theory , molecule , alkyl
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.