乙醇分子内及分子间脱水反应机理的计算化学实验研究

doi:10.3866/PKU.DXHX202210105

Abstract

Abstract:

We introduce an exploratory computational chemistry experiment for senior undergraduate students. By studying the reaction mechanisms of intra- and intermolecular ethanol dehydration, students can understand the role of acid catalysts in alcohol dehydration reactions and the energy pathways at the molecular level. Through this experiment, students can develop expertise in Gaussian and GaussView, which are the general computing software of computational chemistry. Moreover, students can independently conduct structural optimization, frequency calculations, transition state searches, and other basic calculation operations. This experiment enables students to apply quantum chemical calculation methods when studying the general processes of different chemical reactions, thereby laying an important foundation for their future research.

Key words: Computational chemistry experiment, Reaction mechanism, Catalyst, Energy pathway

Xiaowa Nie, Wenchao Yang, Xinwen Guo. A Computational Chemistry Experiment on the Reaction Mechanisms of Intra- and Intermolecular Ethanol Dehydration[J].University Chemistry, 2023, 38(9): 179-187.

Figures/Tables 6

References 9

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乙醇分子内脱水制乙烯	协同机理
乙醇分子内脱水制乙烯	分步机理
乙醇分子间脱水制乙醚	协同机理
	分步机理(Path1)
	分步机理(Path2)

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A Computational Chemistry Experiment on the Reaction Mechanisms of Intra- and Intermolecular Ethanol Dehydration

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