Gaussian软件在药学专业教学中的应用  

Application of Gaussian Software in Pharmacy Teaching

作　　者：万金玉 WAN Jin-yu(Department of Pharmacy,QuanZhou Medical College,Quanzhou 362000,China)

机构地区：[1]泉州医学高等专科学校,福建泉州362100

出　　处：《海峡药学》2022年第9期91-94,共4页Strait Pharmaceutical Journal

摘　　要：目的有机分子的三维结构不能以动态的形式在教材上展示出来,为了将抽象的分子结构、构象、键角、键长等可视化,可以将Gaussian16和Gaussview6软件应用到课堂教学。方法为了进行有机化合物的分子轨道、原子电荷、键长和红外光谱等可视化教学,本文利用Gaussian16和GaussView6软件对磷酸吡哆醛和乙酯磷进行结构优化和频率计算,并对结果进行可视化分析。结果Gaussian16结合Gaussview6软件可以形象的解释两种分子的分子轨道、原子电荷、键长和红外光谱等性质。结论将Gaussian16和Gaussview6软件应用在教学中,带动了学生学习的积极性,提高了教学的质量。OBJECTIVE The three-dimensional structure of organic molecules cannot be presented in a dynamic form in textbooks, in order to visualize the abstract molecular structure, conformation, bond Angle and bond length and so on, Gaussian16 and Gaussview6 can be applied to classroom teaching.METHODS In order to carry out visual teaching of molecular orbital, atomic charge, bond length and infrared spectrum of organic compounds, this paper uses Gaussian16 and GaussView6 software to optimize the structure and calculate the frequency of pyridoxal phosphate and ethyl phosphate, and carries out visual analysis of the results.RESULTS Gaussian16 combined with Gaussview6 software can vividly explain the properties of molecular orbital, atomic charge, bond length and infrared spectrum of the two molecules.CONCLUSION Gaussian16 and Gaussview6 software are applied in teaching, which drives students′ learning enthusiasm and improved the quality of teaching.

关 键 词：Gaussian16 Gaussview6 红外光谱 分子轨道 原子电荷 可视化教学 

分 类 号：G64[文化科学—高等教育学]