Citation: Zhexuan Song, Yang Hu, Xiangyu Wu, Jing Xie. Comment and Improvement on “Understanding the Effect of Solvents on the Nucleophilicity of CH₃O^-/CH₃S^- Using Quantum Chemical Calculations”[J]. University Chemistry, ;2023, 38(9): 280-286. doi: 10.3866/PKU.DXHX202211018 shu

Comment and Improvement on “Understanding the Effect of Solvents on the Nucleophilicity of CH₃O^-/CH₃S^- Using Quantum Chemical Calculations”

School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 102488, China

Corresponding author: Jing Xie, jingxie@bit.edu.cn
Received Date: 7 November 2022

Herein we comment on and discuss the article mentioned in the title, “Understanding the Effect of Solvents on the Nucleophilicity of CH₃O⁻/CH₃S⁻ Using Quantum Chemical Calculations”, which was published in this journal. By implementing the recent advances in solvent effect, we intend to use quantum chemistry to improve the understanding of students towards solvent effect on ion-molecular nucleophilic substitution (S_N2) reactions. We have added visualization examples to demonstrate the different properties of nucleophiles CH₃O⁻ and CH₃S⁻, uncovered the nature of how solvation weakens the nucleophilicity through comparing the potential energy profiles in gas and liquid phases, considered different types of solvents, and employed frontier molecular orbital model to illustrate the solvation effect. We anticipate the work herein can improve this teaching case as a model for organic chemistry assisted by computational chemistry.
- Bimolecular nucleophilic substitution (S_N2) reaction,
- Solvent effect,
- Quantum chemistry calculation,
- Frontier molecular orbital theory,
- Visualization
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Comment and Improvement on “Understanding the Effect of Solvents on the Nucleophilicity of CH3O-/CH3S- Using Quantum Chemical Calculations”

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通讯作者: 陈斌, bchen63@163.com

Comment and Improvement on “Understanding the Effect of Solvents on the Nucleophilicity of CH₃O^-/CH₃S^- Using Quantum Chemical Calculations”