应用量子化学计算领悟“结构决定性质”的思想——取代效应对含能性质影响的案例分析

Apply Quantum Chemistry Computing to Understand the Idea That“Structure Determines Properties”——Case Study of The Effect of Substitution Effects on Energetic Properties

结构决定性质,性质决定用途是化学学科的核心观点与思想方法。本文以含氮-氮叶立德键的结构单元为例。通过取代效应的理论计算,设计结构化学中,结构、性质、用途相结合的案例。利用量子化学计算和可视化的模型,给出了含不同取代基的结构单元对爆轰性质的影响规律。引导学生直观的体会结构决定性质,性质决定用途的化学思想。

Structure determines nature,and nature determines use,which is the core viewpoint and ideological method of the department of Chemistry.In this paper,the structural unit of nitrogen-nitrogen ylide bond as an example.Through the theoretical calculation of the substitution effect,the case of the combination of structure,properties and application in structural chemistry is designed.The influence of structural units with different substituents on detonation properties is given by using quantum chemical calculation and visualization model.Guide students to intuitively understand the chemical thought that structure determines nature and nature determines use.