大学化学2025，Vol.40Issue(3)：108-115,8.DOI:10.12461/PKU.DXHX202405098
金属硒配合物与烯烃反应为教学案例分析分子轨道相互作用模式
The Reaction of Metal Selenium Complexes with Olefins as a Tutorial Case Study for Analyzing Molecular Orbital Interaction Modes
摘要
Abstract
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.关键词
金属硒配合物/反应位点选择性/轨道相互作用/密度泛函理论计算Key words
Metal selenium complexes/Reaction site selectivity/Orbital interaction/Density functional theory calculation分类
社会科学引用本文复制引用
邬佳汛,李明德,党丽..金属硒配合物与烯烃反应为教学案例分析分子轨道相互作用模式[J].大学化学,2025,40(3):108-115,8.基金项目
国家自然科学基金(22173055,22273057) （22173055,22273057）
