University Chemistry ›› 2021, Vol. 36 ›› Issue (8): 2010036.doi: 10.3866/PKU.DXHX202010036

• Chemistry Laboratory • Previous Articles     Next Articles

Quantum Chemistry Research on the Absolute Hardness: Introduction to a Computational Chemistry Experiment

Song Yang1, Yihan Tang1, Jiawei Xu2, Ruoxi Liu1, Bing Xue1, Zhihui Zhang1,*()   

  1. 1 School of Petrochemical Engineering, Changzhou University, Changzhou 213164, Jiangsu Province, China
    2 School of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210023, China
  • Received:2020-10-19 Accepted:2020-11-23 Published:2020-12-21
  • Contact: Zhihui Zhang


The experimental design of quantitative research on the absolute hardness of compounds in Hard and Soft Acid and Base (HSAB) rule using Gaussian software is introduced, which involves geometry optimization and high-level single point energy calculation. Through the experiment, students will grasp basic steps of using quantum chemistry to calculate the absolute hardness, deepen their understanding of the theory of HSAB, and lay the foundation for future research work.

Key words: HSAB, Computational chemistry experiment, Absolute hardness, Density functional theory