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

Damanik, Marini and Yusuf, Muhammad and Dahniar and Roza, Destria (2019) ab initio Method on the Mechanism of Acetalization of 2-Methoxybenzaldehyde Using Halogen Acid Catalysts. Asian Journal of Chemistry, 31 (5). pp. 982-986. ISSN 0970-7077

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Abstract

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.

Item Type: Article
Keywords: ab initio method; Acetalization; 2-Methhoxybenzaldehyde; Halogen catalyst
Subjects: Q Science > QD Chemistry
Q Science > QD Chemistry > QD71 Analytical chemistry
Divisions: Fakultas Matematika dan Ilmu Pengetahuan Alam > Kimia
Depositing User: Mrs Elsya Fitri Utami
Date Deposited: 20 May 2020 12:23
Last Modified: 03 Apr 2023 02:02
URI: https://digilib.unimed.ac.id/id/eprint/39281

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