大学化学2025，Vol.40Issue(3)：116-123,8.DOI:10.12461/PKU.DXHX202405141
计算化学在金属配合物磁化率测定实验教学中的应用
Application of Computational Chemistry in the Determination of Magnetic Susceptibility of Metal Complexes
摘要
Abstract
Magnetic susceptibility measurement of metal complexes is a classic experiment in undergraduate physical chemistry courses,traditionally performed using a Gouy magnetic balance to determine the electron configuration of the central ion.This process is closely related to the theoretical framework of crystal field theory.To enhance students'understanding of the impact of electronic structure on the the microstructure and stability of the complexes,computational chemistry methods have been integrated into this experiment.Using Gaussian software,the high-spin and low-spin electronic configurations of the central ions in FeSO4·7H2O and K4Fe(CN)6·3H2O were calculated.This approach transforms the abstract and complex concept of electronic arrangements into a tangible comparison of energy and bond length,where the lower energy configuration corresponds to the more favorable spin state.Additionally,the optimized geometries from the calculations were compared with single-crystal X-ray diffraction data to validate the stable structures.By bridging experimental results,computational findings,and theoretical knowledge,this improved experiment cultivates students'ability to integrate experimental and theoretical approaches and to connect macroscopic observations with microscopic insights.Furthermore,it inspires senior undergraduates to engage more deeply in experimentation and enhances their comprehensive experimental skills.关键词
晶体场理论/金属配合物/古埃法/量化计算/实验改进Key words
Crystal field theory/Metal complexes/Gouy method/Computational chemistry/Experimental improvement分类
社会科学引用本文复制引用
吴红,王钰熙,冯红艳,王晓葵,金邦坤,雷璇,吴强华,李红春..计算化学在金属配合物磁化率测定实验教学中的应用[J].大学化学,2025,40(3):116-123,8.基金项目
安徽省教学研究项目(2022jyxm1801) （2022jyxm1801）
中国科学技术大学本科质量工程项目(2022xjyxm022,2023xjyxm044,2024xjyxm045) （2022xjyxm022,2023xjyxm044,2024xjyxm045）
