COMPARISON OF OBTAINING METHYL CHLORIDE FROM QUANTUM CHEMISTRY VS. CLASSICAL CHEMISTRY
Keywords:
Methyl chloride, Quantum Chemistry, Classical Chemistry. Methanol.Abstract
Methyl chloride (CH3Cl) is a chemical with high production volume and is used as an industrial solvent. Selective formation of CH3Cl is a crucial process, but it is quite challenging to achieve with high selectivity due to a radical reaction. The objective of this research was to compare the methodology of quantum chemistry vs. classical chemistry. The purpose is to strengthen the theoretical calculations of obtaining CH3Cl to facilitate synthesis in laboratories and industry. The first thing we did was to propose a working hypothesis: "The synthesis reaction of CH3Cl in a natural way is reversible". Hyperchem software was used with the parametric semi-empirical quantum method 3 (SE-PM3). As a result: Reagents have a high probability of reacting because the interaction between them falls in a high probability zone. That is, they go to the bottom of the general quantum well. In conclusion, it has been found that the most likely reaction is that hydrochloric acid oxidizes to methanol, which has an Electron Transfer Coefficient (ETC) of 45.46. The direction of reaction from left to right. The catalyst's use is justified because the sum of ETCs of the reagents is less than the sum of the ETCs of the products.
