Study of the DeformationInteraction Model: How Interactions Increase the Reaction Barrier
Joint Authors
Liang, Zhiling
Liu, Houhe
Su, Nianjun
Song, Dandan
Zhang, Yun
Huang, Hong
Zheng, Jianqi
Zhong, Cheng
Ye, Guodong
Source
Issue
Vol. 2018, Issue 2018 (31 Dec. 2018), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2018-01-14
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Liang, Zhiling& Liu, Houhe& Su, Nianjun& Song, Dandan& Zhang, Yun& Huang, Hong…[et al.]. 2018. Study of the DeformationInteraction Model: How Interactions Increase the Reaction Barrier. Journal of Chemistry،Vol. 2018, no. 2018, pp.1-8.
https://search.emarefa.net/detail/BIM-1182240
Modern Language Association (MLA)
Liang, Zhiling…[et al.]. Study of the DeformationInteraction Model: How Interactions Increase the Reaction Barrier. Journal of Chemistry No. 2018 (2018), pp.1-8.
https://search.emarefa.net/detail/BIM-1182240
American Medical Association (AMA)
Liang, Zhiling& Liu, Houhe& Su, Nianjun& Song, Dandan& Zhang, Yun& Huang, Hong…[et al.]. Study of the DeformationInteraction Model: How Interactions Increase the Reaction Barrier. Journal of Chemistry. 2018. Vol. 2018, no. 2018, pp.1-8.
https://search.emarefa.net/detail/BIM-1182240
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1182240