Discussion on the Essential Relationship Between the Molecular Acid-Base Properties and the Intermolecular Interaction of Hydrogen Bonded Complexes: A Computational Chemistry Experiment
ZHANG Ru-Bo**, ZHANG Shao-Wen**
School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China
Abstract 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.
ZHANG Ru-Bo, ZHANG Shao-Wen. Discussion on the Essential Relationship Between the Molecular Acid-Base Properties and the Intermolecular Interaction of Hydrogen Bonded Complexes: A Computational Chemistry Experiment[J]. Chinese Journal of Chemical Education, 2020, 41(24): 53-56.
