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Citation: Qian Huang, Zhaowei Li, Jianing Zhao, Ao Yu. Quantum Chemical Calculations Reveal the Details Below the Experimental Phenomenon[J]. University Chemistry, ;2024, 39(3): 395-400. doi: 10.3866/PKU.DXHX202309018 shu

Quantum Chemical Calculations Reveal the Details Below the Experimental Phenomenon

Applied Chemistry and Engineering Research Institute, College of Chemistry, Nankai University, Tianjin 300071, China

Corresponding author: Ao Yu, esr@nankai.edu.cn
Received Date: 5 September 2023

Chemistry is no longer a pure experimental science. Theoretical calculations and chemical experiments can be used to study the properties of compounds and chemical reactions from different perspectives. Now, calculation is an important branch of chemical research. In this manuscript, through a specific calculation study on the mechanism of CO₂ functionalization reduction reaction of aniline, the basic methods and processes of quantum calculation are introduced and some reaction details that are easily overlooked or cannot be discovered during the experimental process are discovered by analyzing the calculation results.
- Computational chemistry,
- DFT calculation,
- CO₂ functionalized reduction,
- Reaction mechanism
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