Computational calculation of acetalization of 2-chlorobenzaldehyde reaction mechanism using hydrochloric acid catalyst with ab initio method

Jurnal Pendidikan Kimia

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Title Computational calculation of acetalization of 2-chlorobenzaldehyde reaction mechanism using hydrochloric acid catalyst with ab initio method
 
Creator Yusuf, Muhammad
 
Subject Chemistry
 
Description The aim of this research was to investigate the possible reaction mechanism steps in the formation of acetal from 2-chlorobenzaldehyde substrate. Asetal is a chemical compound that attracts the attention of the researchers because it has advantage in various fields of life. This study was conducted using Hyperchem software (OS Window’s) with the ab initio method using a 6-31G* basis set. In this study, the 3-21G basis set was also used as a comparison. The calculations were performed for each steps of the reaction mechanism including the substrate, the formation of hemiacetal intermediate, and the formation of acetal products. Based on the results of computational calculations, the acetalization of 2-chlorobenzaldehyde reaction can occur in the presence of an HCl catalyst. The HCl catalyst serves as an acid catalyst where hydrogen ions will be protonated by the substrate and hemiacetal. Hemiacetal compounds based on calculations have the highest formation energy compared to the benzaldehyde substrate and acetal products. This is because hemiacetal has a low stability and is easily transformed into other compounds. Keywords: Ab initio; 2-chlorobenzaldehyde; acetal
 
Publisher Jurnal Pendidikan Kimia
 
Contributor
 
Date 2020-04-10
 
Type info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Peer-reviewed Article
 
Format application/pdf
 
Identifier https://jurnal.unimed.ac.id/2012/index.php/jpk/article/view/17707
10.24114/jpkim.v12i1.17707
 
Source Jurnal Pendidikan Kimia; Vol 12, No 1 (2020): April 2020; 1-9
2549-3116
2085-3653
 
Language eng
 
Relation https://jurnal.unimed.ac.id/2012/index.php/jpk/article/view/17707/13173
 
Rights Copyright (c) 2020 JURNAL PENDIDIKAN KIMIA
 

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