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

6Citations
Citations of this article
5Readers
Mendeley users who have this article in their library.

This article is free to access.

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.

Cite

CITATION STYLE

APA

Liang, Z., Liu, H., Su, N., Song, D., Zhang, Y., Huang, H., … Ye, G. (2018). Study of the Deformation/Interaction Model: How Interactions Increase the Reaction Barrier. Journal of Chemistry, 2018. https://doi.org/10.1155/2018/3106297

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free