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Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations

Rivero, Uxia and Unke, Oliver T. and Meuwly, Markus and Willitsch, Stefan. (2019) Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations. Journal of Chemical Physics, 151 (10). p. 104301.

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Official URL: https://edoc.unibas.ch/74469/

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Abstract

The Diels-Alder reaction between 2,3-dibromo-1,3-butadiene and maleic anhydride has been studied by means of multisurface adiabatic reactive molecular dynamics and the PhysNet neural network architecture. This system is used as a prototype to explore the concertedness, synchronicity, and possible ways of promotion of Diels-Alder reactions. Analysis of the minimum dynamic path indicates that rotational energy is crucial (similar to 65%) to drive the system toward the transition state in addition to collision energy (similar to 20%). Comparison with the reaction of butadiene and maleic anhydride shows that the presence of bromine substituents in the diene accentuates the importance of rotational excitation to promote the reaction. At the high total energies at which reactive events are recorded, the reaction is found to be direct and mostly synchronous.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Chemische Physik (Willitsch)
05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Rivero Gonzalez, Uxia Constanza and Unke, Oliver and Meuwly, Markus and Willitsch, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
ISSN:0021-9606
e-ISSN:1089-7690
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
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Last Modified:04 Feb 2020 11:43
Deposited On:04 Feb 2020 11:43

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