Production of Methyl Formate Using Copper Oxide Nanoparticles (CuO-NPs) and Structural Investigation of Its Halogenated Derivatives by Density Functional Theory Method

Abstract

This study investigated the production of methyl formate from carbon monoxide (CO) in the presence of copper oxide nanoparticles (CuO-NPs). The configurations (cis, intermediate state (TS), and trans) of the methyl formate and halogen derivatives (methyl fluoro-formate, methyl chloro-formate, and methyl bromo-formate) are also investigated by density function theory (DFT) and Natural Bond Orbital (NBO) methods. After simulating and optimizing the geometrical structure of the CuO-NPs nano-catalyst with a monoclonal structure, the reaction mechanism of methyl formate production from CO is investigated under suitable temperature conditions in a gaseous environment by LC-WPBE, PM2, and B3LYP based on 6-311 + G**. The results show that the cis configuration of these compounds is more stable than their trans, and when halogen enters the compounds, electron transfer increases, and their anomeric property increases. The gap energy (Eg) for the cis configuration is higher than for the trans, which indicates the stability of its structure, and as the radius of the halogen atom increases in the compounds, the stability of the cis configuration increases.