大学化学 >> 2026, Vol. 41 >> Issue (5): 380-390.doi: 10.12461/PKU.DXHX202511096

所属专题： 第5届全国大学生化学实验创新设计大赛

专题 上一篇    

电子圆二色谱结合量子化学计算的氨基酸手性解析——介绍一个计算化学综合实验

梁骐, 王鑫鑫, 赵鑫淼, 于沫涵, 孙越   

  1. 辽宁师范大学化学化工学院, 辽宁 大连 116025
  • 收稿日期:2025-11-14 录用日期:2026-02-26 发布日期:2026-05-21
  • 通讯作者: 于沫涵, 孙越 E-mail:yumh@lnnu.edu.cn;yuesun@lnnu.edu.cn Mohan Yu, Yue Sun
  • 基金资助:
    辽宁省教育科学规划课题(JG24DB309)；辽宁省大学生创新创业项目(S202510165077)；辽宁师范大学科学研究创新团队(25TD003)

Chiral analysis of amino acids using electronic circular dichroism spectroscopy combined with quantum chemical calculation: a comprehensive computational chemistry experiment

Qi Liang, Xinxin Wang, Xinmiao Zhao, Mohan Yu, Yue Sun   

  1. College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116025, Liaoning Province, China
  • Received:2025-11-14 Accepted:2026-02-26 Published:2026-05-21
  • Contact: Mohan Yu, Yue Sun E-mail:yumh@lnnu.edu.cn;yuesun@lnnu.edu.cn

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摘要： 为适应现代学科交叉发展趋势的本科课程建设，本创新实验将电子圆二色光谱(ECD)仪器表征与量子化学计算结合，测定手性氨基酸图谱、筛选优化优势构象并计算理论光谱，通过对比实验与理论结果判定其绝对构型，并深入分析跃迁性质。本实验可以帮助学生掌握大型分析仪器的使用和ECD的理论计算方法，提升学生科研能力。

关键词: 手性, 电子圆二色谱, 理论计算, 氨基酸

Abstract: This innovative undergraduate experiment integrates instrumental characterization through electronic circular dichroism (ECD) spectroscopy with quantum chemical computational methods to address the growing need for interdisciplinary curriculum development. The experimental protocol involves recording ECD spectra of chiral amino acids, screening and optimizing dominant molecular conformations, and computing theoretical spectra. Comparative analysis between experimental and computational results enables absolute configuration determination while facilitating in-depth examination of transition properties. The exercise enhances students’ proficiency in operating advanced analytical instrumentation and performing ECD theoretical calculations, thereby strengthening their fundamental research competencies.

Key words: Chirality, Electronic circular dichroism spectroscopy, Theoretical calculation, Amino acid