Research Article
Theoretical Study on the Reaction Mechanism of Acetalization of 3-Chlorobenzaldehyde Catalyzed by Halogen Acid
@INPROCEEDINGS{10.4108/eai.18-10-2018.2287347, author={Muhammad Yusuf}, title={Theoretical Study on the Reaction Mechanism of Acetalization of 3-Chlorobenzaldehyde Catalyzed by Halogen Acid}, proceedings={Proceedings of The 5th Annual International Seminar on Trends in Science and Science Education, AISTSSE 2018, 18-19 October 2018, Medan, Indonesia}, publisher={EAI}, proceedings_a={AISTSSE}, year={2019}, month={10}, keywords={ab initio method acetalization 3-chlorobenzaldehyde lewis acid}, doi={10.4108/eai.18-10-2018.2287347} }- Muhammad Yusuf
Year: 2019
Theoretical Study on the Reaction Mechanism of Acetalization of 3-Chlorobenzaldehyde Catalyzed by Halogen Acid
AISTSSE
EAI
DOI: 10.4108/eai.18-10-2018.2287347
Abstract
The reaction mechanism of the acetalization of 3-chlorobenzaldehyde have been studied by ab initio method. 3-Chlorobenzaldehyde is an organic compound that contains aromatic aldehyde group. The double bond and the carbon chain at the benzaldehyde compound can allow it to occur the acetalization reaction. This study focused to examine the acetalization of 3-chlorobenzaldehyde catalyzed by Lewis acid catalysts (HCl) through computational calculation with basis set 6-31 G* within Hyperchem 8.0.3 program (Windows version). Based on the computational calculation showed that there are seven intermediate compounds and two resonance structure to produce acetal product. It is also known that the formation energy of the hemiacetal structure higher compared to all structure due to its lability. Whereas, the acetal product as the final product has the lower formation energy among the other structure due to its stability