分子的酸碱性质与氢键强度之间关系的探讨——介绍一个计算化学实验

Discussion on the Essential Relationship Between the Molecular Acid-Base Properties and the Intermolecular Interaction of Hydrogen Bonded Complexes: A Computational Chemistry Experiment

介绍一个面向高年级本科生的计算化学实验。通过利用量子化学计算,确定嘧啶碱基的酸碱性质以及它们与水分子之间的相互作用能,构建氢键复合物分子间相互作用与分子酸碱性之间的定量关系,使学生对分子的酸碱性、分子间相互作用、分子识别之间的关系有一定的直观认识。该实验有助于学生梳理课堂学到的碎片化知识,提升学生逻辑分析及创新能力。

A computational chemistry experiment is introduced for the senior undergraduates. By using the simple quantum chemistry calculations, the acid-base properties of the pyrimidine bases and the interaction energy between the base and water molecules are determined, and the quantitative relationship between the interaction energy of the hydrogen-bonding complex and the acid-base properties of the base is constructed, so that students can have a certain intuitive understanding of the concepts of molecular acidity-basicity, intermolecular interaction and molecular recognition. It is helpful for students to sort out the fragmented knowledge learned in the classes, and improve their innovative ability.