Citation: Jiaxun Wu, Mingde Li, Li Dang. The R eaction of Metal Selenium Complexes with Olefins as a Tutorial Case Study for Analyzing Molecular Orbital Interaction Modes[J]. University Chemistry, ;2025, 40(3): 108-115. doi: 10.12461/PKU.DXHX202405098 shu

The R eaction of Metal Selenium Complexes with Olefins as a Tutorial Case Study for Analyzing Molecular Orbital Interaction Modes

School of Chemistry and Chemical Engineering, Shantou University, Shantou 515063, Guangdong Province, China

Corresponding author: Mingde Li, Li Dang,
Received Date: 10 May 2024
Revised Date: 14 August 2024

Combined with the important teaching content of the undergraduate computational chemistry course, this paper presents a quantum chemical computation case study. Using density functional theory (DFT) methods, the electronic structure and frontier molecular orbitals of metal selenium complexes are analyzed to identify potential reactive sites for their reactions with olefins. Reaction pathways are designed, reaction energy barriers are calculated, and the most efficient metal selenium complexes for ethylene separation and purification are predicted. The quantitative and intuitive description of the stereoselectivity of reactions aims to enable students to understand the relationship between chemical reactions and molecular orbital analysis. Additionally, this study enhances students’ comprehension of factors influencing reaction mechanisms and strengthens their understanding and application of fundamental theoretical concepts, such as electronic effects, frontier molecular orbital symmetry, and the principles of molecular orbital interactions.
- Metal selenium complexes,
- Reaction site selectivity,
- Orbital interaction,
- Density functional theory calculation
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