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Citation: Yanchun Guo, Huiting Wang, Donghui Wei, Xiaolan Chen, Shuxia Cao. Brief Discussion of the Influence of Ring Strain on Infrared Absorption Frequencies of C=C and C=O Double Bonds[J]. University Chemistry, ;2023, 38(8): 305-311. doi: 10.3866/PKU.DXHX202209041 shu

Brief Discussion of the Influence of Ring Strain on Infrared Absorption Frequencies of C=C and C=O Double Bonds

College of Chemistry, Zhengzhou University, Zhengzhou 450001, China

Corresponding author: Shuxia Cao, csx@zzu.edu.cn
Received Date: 19 September 2022

Infrared spectroscopy is an important content of a college course "spectroscopy analysis", and the understanding of the influence of ring strain on infrared absorption frequency is a challenge. No rigorous and detailed explanation on this exists in the current textbooks, making students still confused when they accept the conclusion of the influence of ring strain on infrared vibrational frequency. Here, we use the density functional theory (DFT) to calculate the strain energy, bond length, bond angle, vibrational frequency, and orbital proportion of related bonds based on the fully optimized molecular structure. Based on the results of DFT calculation, the effect of ring strain on the vibrational frequencies of C=C and C=O double bonds is explained reasonably and in detail.
- Infrared spectroscopy,
- Ring strain,
- Vibrational frequency,
- Density functional theory,
- Vibrational coupling
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