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 (E_g) 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.

Keywords:

• Methyl formate
• halogen derivatives
• copper oxide nanoparticles (CuO-NPs)
• DFT/NBO method
• conformation

Disclosure statement

No potential conflict of interest was reported by the author(s).

Data availability statement

The authors confirm that the data supporting the finding of this study are available within the article and its Supplementary material.

Ethical approval

The study is done through computational methods of chemistry, which are not related to human and animal studies.

Authors contributions

Study concept and design: Leila Mahdavian, and Azam Marjani. Analysis and interpretation of data: Fatemeh Fallah Eri Sofla, Leila Mahdavian, and Azam Marjani. Drafting of the manuscript: Fatemeh Fallah Eri Sofla, and Leila Mahdavian. Critical revision of the manuscript for important intellectual content: Leila Mahdavian, and Azam Marjani. Statistical analysis: Fatemeh Fallah Eri Sofla, and Leila Mahdavian. Administrative, technical, or material support: Leila Mahdavian, Azam Marjani, Fatemeh Fallah Eri Sofla, and Supervision: Fatemeh Fallah Eri Sofla, and Leila Mahdavian.

Additional information

Funding

The authors have no affiliation with any organization with a direct or indirect financial interest in the subject matter discussed in the manuscript.