从化学键振动运动及其离域化程度认识红外光谱  

Understanding Infrared Spectra Through Vibrational Motion and Delocalization of Chemical Bond

作　　者：何佳妮 张明超[1,2] 潘清 蔡开聪 HE Jia-Ni;ZHANG Ming-Chao;PAN Qing;CAI Kai-Cong(Fujian Normal University,College of Chemistry and Materials Science,Fujian Provincial Key Laboratory of Advanced Materials Oriented Chemical Engineering,Fuzhou 350117,China;Xiamen University,Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,Xiamen 361005,China)

机构地区：[1]福建师范大学化学与材料学院,福建省先进材料化工基础重点实验室,福建福州350117 [2]厦门大学福建省理论与计算化学重点实验室,福建厦门361005

出　　处：《化学教育(中英文)》2025年第4期108-113,共6页Chinese Journal of Chemical Education

基　　金：中国化学会化学教育学科委员会基础教育“十四五”规划2022年度课题(HJ2022-0009);福建师范大学大学生创新创业训练计划。

摘　　要：从化学键振动运动角度阐述红外光谱特征吸收峰形成的化学本质。借助势能分布(PED)分析,指认丙氨酸二肽分子内酰胺-I带的振动吸收峰并解析其振动运动的组成,进而阐明化学键的伸缩、扭转等运动方式对特征振动模式的贡献,揭示分子振动离域化现象及不同化学环境下特征振动吸收峰的频移现象,从而深化学生对分子振动与红外光谱的认识。The infrared spectra were deciphered according to the vibrational motions of chemical bonds.With the help of potential energy distribution(PED)analysis,the amide-I band of alanine dipeptide(ALAD)was assigned and its components of vibrational motions were demonstrated,thus,the contributions from bond stretching,bending and torsion to specific vibrational mode were revealed.The results help students to gain insights into molecular vibrational delocalization and the frequency shifts of specific vibrational motions in different chemical environments,therefore,a better understanding of molecular vibration and infrared spectrum can be acquired.

关 键 词：红外光谱 振动运动 势能分布分析 VEDA程序 

分 类 号：O657.33[理学—分析化学]