分子氢键供体的键参数与振动光谱之间的定量关系  

Quantitative Relationship Between Bonding Parameters and Molecular Vibrational Spectra of the Hydrogen-Bond Donor

作　　者：张汝波 张绍文 ZHANG Ru-Bo;ZHANG Shao-Wen(School of Chemistry and Chemical Engineering,Beijing Institute of Technology,Beijing 100081,China)

机构地区：[1]北京理工大学化学与化工学院,北京100081

出　　处：《化学教育（中英文）》2024年第2期116-120,共5页Chinese Journal of Chemical Education

摘　　要：通过简单量子化学计算,使学生获得系列羰基化合物/水分子之间几何和振动光谱参数,通过构建氢键供体键长与其伸缩振动波数之间的定量关系,进而理解氢键受体的碱性在氢键供体的共价键长、伸缩振动频率及其氢键强度中的重要作用。基于中学和大学教学内容,引入这种研究式教学方法能够很好地使学生把化学中的相关概念关联在一起,提升学生学习化学的兴趣和解决科学问题的能力。The geometric parameters and vibrational spectra between series of the carbonyl compound/water molecules are obtained through the common quantum chemical calculations to determine the quantitative relationship between the bond length of hydrogen-bond donor and its stretch vibration wavenumber.These exploratory results help students to understand effect of the basicity of the hydrogen-bond acceptor on the covalent bond length of the donor,its stretch vibration and the hydrogen-bond strength.We believe that introduction of this research-based teaching content into secondary school and university could be a good way to enable students to relate the concepts in chemistry,and enhance students'interests in learning chemistry and their ability to solve scientific problems.

关 键 词：氢键强度 供体碱性 共价键长 分子振动光谱 计算化学 

分 类 号：O641.2[理学—物理化学]