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Journal of Chemistry
Volume 2018, Article ID 3106297, 8 pages
https://doi.org/10.1155/2018/3106297
Research Article

Study of the Deformation/Interaction Model: How Interactions Increase the Reaction Barrier

1Guangdong Provincial Key Laboratory of Molecular Target & Clinical Pharmacology, School of Pharmaceutical Sciences, Guangzhou Medical University and The Fifth Affiliated Hospital of Guangzhou Medical University, Guangzhou 510700, China
2Department of Reproductive Health and Infertility, Guangdong Women and Children Hospital, Guangzhou 510010, China
3The First Clinical School of Guangzhou Medical University, Guangzhou 510275, China
4College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China

Correspondence should be addressed to Guodong Ye; nc.ude.umhzg@dgyhzg

Received 9 June 2017; Revised 28 September 2017; Accepted 31 October 2017; Published 14 January 2018

Academic Editor: Arturo Espinosa Ferao

Copyright © 2018 Zhiling Liang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The interactions (including weak interactions) between dienophiles and dienes play an important role in the Diels-Alder reaction. To elucidate the influence of these interactions on the reactivity, a popular DFT functional and a variational DFT functional corrected with dispersion terms are used to investigate different substituent groups incorporated on the dienophiles and dienes. The bond order is used to track the trajectory of the cycloaddition reaction. The deformation/interaction model is used to obtain the interaction energy from the reactant complex to the inflection point until reaching the saddle point. The interaction energy initially increases with a decrease in the interatomic distance, reaching a maximum value, but then decreases when the dienophiles and dienes come closer. Reduced density gradient and chemical energy component analysis are used to analyse the interaction. Traditional transition state theory and variational transition state theory are used to obtain the reaction rates. The influence of tunneling on the reaction rate is also discussed.