量化计算揭示出实验现象背后的细节

doi:10.3866/PKU.DXHX202309018

Abstract

Abstract:

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.

Key words: Computational chemistry, DFT calculation, CO₂ functionalized reduction, Reaction mechanism

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.

Figures/Tables 5

References 14

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Quantum Chemical Calculations Reveal the Details Below the Experimental Phenomenon

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