计算化学与经典实验教学整合的可行性及优势  

Feasibility and Advantages of Classic Experiments Integrated with Computational Chemistry

作　　者：刘楠楠[1] LIU Nan-Nan(Chemistry Center,College of Food Engineering,Harbin University of Commerce,Harbin 150028,China)

机构地区：[1]哈尔滨商业大学食品工程学院化学中心,黑龙江哈尔滨150028

出　　处：《化学教育（中英文）》2024年第18期105-109,共5页Chinese Journal of Chemical Education

基　　金：哈尔滨商业大学教学实验与教学实验室建设研究项目(HSDSY202421)。

摘　　要：探讨了3个可以整合计算化学的经典实验,分别是Co配合物键合异构体的制备及红外光谱测定、三草酸合铁(Ⅲ)酸钾的制备及磁矩的测定、色氨酸紫外-可见吸收光谱的测定。通过分析每个实验中计算化学的切入点,如分子构型、红外光谱、自旋态、紫外-可见吸收光谱和前线分子轨道等,展示了计算化学与实验教学相结合的可行性和优势。这种结合为非化学专业学生提供更加直观的内容展示,弥补传统实验教学的不足,促进学生对化学现象的深入理解。为计算化学教学提供了一定的参考和思路。This paper explores three classic experiments that can be integrated with computational chemistry,including the preparation and infrared spectroscopic determination of linkage isomers of Co coordination complex,the preparation and magnetic moment determination of potassium trioxalatoferrate(Ⅲ),and the measurement of the ultraviolet-visible absorption spectrum of tryptophan.By analyzing the entry points for computational chemistry in each experiment,such as molecular configuration,infrared spectroscopy,spin states,ultraviolet-visible absorption spectroscopy,and frontier molecular orbitals,the feasibility and advantages of combining computational chemistry with experimental teaching are demonstrated.This combination provides more intuitive content display for non-chemistry majors,compensates for the shortcomings of traditional experimental teaching,and promotes a deeper understanding of chemical phenomena among students.This paper provides certain references and ideas for computational chemistry teaching.

关 键 词：键合异构 红外光谱 紫外-可见吸收光谱 自旋态 分子轨道 

分 类 号：G642.423[文化科学—高等教育学] O6-04[文化科学—教育学]