1. A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields.
- Author
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Bofill, Josep Maria, Quapp, Wolfgang, Albareda, Guillem, Moreira, Ibério de P. R., Ribas-Ariño, Jordi, and Severi, Marco
- Subjects
ELECTRIC fields ,CATASTROPHE modeling ,CHEMICAL reactions ,CHEMICAL processes ,POTENTIAL energy surfaces - Abstract
The effect of oriented external electric fields (OEEF) on chemical reactivity has been studied theoretically and computationally in the last decades. A central goal in this research area is to predict the orientation and the smallest amplitude electric field that renders a barrierless chemical process with the smallest possible strength. Recently, a model to find the optimal electric field has been proposed and described (Bofill JM et al., J. Chem. Theory Comput. 18:935, 2022). We here proof that this model is based on catastrophe and optimum control theories. Based on both theories a technical treatment of the model is given and applied to a two-dimensional generic example that provides insight into its nature and capability. Finally, the model is applied to determine the optimal OEEF for the trans-to-cis isomerization of a [3]cumulene derivative. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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