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Citation: 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. doi: 10.3866/PKU.DXHX202210105 shu

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

State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, Liaoning Province, China

Corresponding author: Xiaowa Nie, niexiaowa@dlut.edu.cn
Received Date: 31 October 2022

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.
- Computational chemistry experiment,
- Reaction mechanism,
- Catalyst,
- Energy pathway
1. [1]
  Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al. Gaussian 16, Revision C.01; Gaussian, Inc.:Wallingford CT, USA, 2016.
2. [2]
3. [3]
  Bi, J. D.; Guo, X. W.; Liu, M.; Wang, X. S. Catal. Today 2010, 149, 143.
4. [4]
  Huang, X.; Wang, R. Z.; Pan, X.; Wang, C. F.; Fan, M. H.; Zhu, Y. F.; Wang, Y. G.; Peng, J. Green Energy Environ. 2020, 5, 395.
5. [5]
  Kim, S.; Robichaud, D. J.; Beckham, G. T.; Paton, R. S.; Nimlos, M. R. J. Phys. Chem. A 2015, 119, 3604.
6. [6]
  Batchu, R.; Galvita, V. V.; Alexopoulos, K.; Glazneva, T. S.; Poelman, H.; Reyniers, M.-F.; Marin, G. B. Catal. Today 2020, 355, 922.
7. [7]
  Xia, H. ACS Omega 2020, 5 (17), 9707.
8. [8]
  Alexopoulos, K.; John, M.; Van Der Borght, K.; Galvita, V.; Reyniers, M-F.; Marin, G. B. J. Catal. 2016, 339, 173.
9. [9]
  Lu, T.; Chen, Q. X. Chem 2021, 1200, 113249.
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