University Chemistry ›› 2025, Vol. 40 ›› Issue (3): 199-205.doi: 10.12461/PKU.DXHX202407011

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Application of Quantum Chemistry Computation and Visual Analysis in Teaching of Weak Interactions

Huiying Xu, Minghui Liang, Zhi Zhou, Hui Gao, Wei Yi   

  1. School of Pharmaceutical Sciences, Guangzhou Medical University, Guangzhou 511436, China
  • Received:2024-07-01 Accepted:2024-10-16 Published:2025-03-19
  • Contact: Hui Gao, Wei Yi E-mail:yiwei@gzhmu.edu.cn;gaoh9@gzhmu.edu.cn

Abstract: Weak interactions play a crucial role in the chemistry education and are often encountered when studying both intramolecular and intermolecular interactions. These include the effects of hydrogen bonding on melting/boiling points, acidity/basicity, and isomerism, as well as the influence of conjugation on stability. This paper focuses on specific examples commonly found in university-level chemistry courses. By employing quantum chemistry calculations and wave function analysis, intuitive visual representations are generated to aid students in understanding key concepts and theories. This work aims to provide materials and case studies for teaching both theoretical and experimental aspects of organic chemistry.

Key words: Weak interaction, Quantum chemistry calculation, Visual analysis, Hydrogen bond, Chemistry teaching