大学化学 >> 2026, Vol. 41 >> Issue (9): 293-300.doi: 10.12461/PKU.DXHX202508054

化学实验 上一篇    下一篇

从微观结构到宏观极性：实验与计算协同解析偶极矩

袁汝明, 张来英, 徐晓明, 吴平平, 傅钢, 任斌   

  1. 厦门大学化学化工学院, 化学国家级实验教学示范中心(厦门大学), 福建 厦门 361005
  • 收稿日期:2025-08-15 录用日期:2025-10-13 发布日期:2026-09-01
  • 通讯作者: 袁汝明 E-mail:yuanrm@xmu.edu.cn Ruming Yuan
  • 基金资助:
    教育部化学“101计划”——化学测量学实验课程建设项目；教育部第三批虚拟教研室建设试点——“101计划”化学测量学实验课程虚拟教研室；基础学科拔尖学生培养计划研究课题(20232024)

From microstructure to macroscopic polarity: synergistic analysis of dipole moments through experimental and computational approaches

Ruming Yuan, Laiying Zhang, Xiaoming Xu, Pingping Wu, Gang Fu, Bin Ren   

  1. National Demonstration Center for Experimental Chemistry Education (Xiamen University), College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, China
  • Received:2025-08-15 Accepted:2025-10-13 Published:2026-09-01
  • Contact: Ruming Yuan E-mail:yuanrm@xmu.edu.cn

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摘要： 针对传统偶极矩实验中“重操作、轻机理”的局限性，本文依托化学“101计划”化学测量学实验，提出“实验测定-计算模拟”深度融合的教学模式。以溶液法偶极矩测定实验为基础，引入Gaussian/GaussView量化计算工具，引导学生结合静电势和自然键轨道电荷解析偶极本质、溶剂效应及构象调控。通过“基础-进阶-创新”三层次模块构建“结构-性质-功能”的贯通认知，提升学生从实验技能到分子设计的综合能力，为培养兼具实践与创新能力的复合型化学人才提供教学范式。

关键词: 化学“101计划”, 偶极矩, 计算模拟, 分子设计

Abstract: Addressing the limitations of conventional dipole moment experiments that prioritize operational procedures over mechanistic insights, this study presents an integrated “experimental-computational” teaching approach within the chemistry measurement experiments module of the Chemistry “101 Plan”. The methodology combines classical solution-phase dipole moment measurements with quantum chemical calculations using Gaussian/GaussView software, enabling students to investigate the origin of molecular polarity, solvent effects, and conformational control through electrostatic potential (ESP) mapping and natural bond orbital (NBO) charge analysis. A progressive three-level learning framework—spanning fundamental, advanced, and innovative modules—systematically develops students' understanding of structure-property-function relationships. This approach effectively bridges experimental techniques with molecular design competencies, providing an educational model for cultivating interdisciplinary chemists with both practical skills and innovative thinking.

Key words: Chemistry “101 Plan”, Dipole moment, Computational simulation, Molecular design