Muhammad Yusuf, Deby Elfrinasti Br Sitepu
The computational calculation on the acetalization of benzaldehyde using acid catalysts (HCl) with computational method (Ab-Initio) has been done. The aim of this research was to studies the mechanism of benzaldehyde acetalization. The studies focus on the energy changes in the reaction coordinate. All geometry optimizations on the model of acetalization of benzaldehyde were performed with Hyperchem 8.0 (windows version) to the ab initio method using 3-21G and 6-31G∗ basis set. All optimized structures were also visualized by hyperchem 8.0. Based on the computational calculations, Hemiacetal 3 showed the highest energy among the others due to its lability (1399.6 kJ/mol). This step also could become as the rate determining step due to its rate which is the slowest among the others reaction. In addition, benzaldehyde dimethyl acetal (7) showed the lowest energy among the others(-6.8 kJ/mol) due to its stability which was the highest among the others. © 2017 Author(s).
Department of Chemistry, State University of Medan, Jl. Willem Iskandar Psr V, Medan, Indonesia
