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Metadynamics with Discriminants: A Tool for Understanding Chemistry
GiovanniMaria Piccini1,2, Dan Mendels1,2, Michele Parrinello1,2
1Department of Chemistry and Applied Biosciences , ETH Zurich, c/o USI Campus , Via Giuseppe Buffi 13 , CH-6900 Lugano , Ticino , Switzerland.
Journal of Chemical Theory and Computation
|September 18, 2018
Summary
This study presents a new computational method to analyze chemical reactions using equilibrium statistics, revealing kinetic origins of observed chemical phenomena like Markovnikov's rule.
Area of Science:
- Computational Chemistry
- Chemical Kinetics
- Reaction Mechanisms
Background:
- Studying complex chemical reactions often requires detailed knowledge of reaction pathways.
- Existing methods may necessitate extensive computational resources or prior mechanistic information.
Purpose of the Study:
- To introduce an extended computational method for determining low-dimensional collective variables.
- To enable the study of multi-state free energy processes in chemical reactions without prior mechanism information.
Main Methods:
- Utilizes simple statistics of equilibrium properties of reactant and product states.
- An extension of a previously published method (Mendels et al., 2018).
Main Results:
- Successfully applied to analyze SN2 nucleophilic substitution reactions, explaining kinetic origins of chirality inversion.
- Investigated regioselectivity in propene hydrobromination, demonstrating the kinetic basis of Markovnikov's rule.
Conclusions:
- The developed method offers a versatile approach for studying diverse chemical reactivity problems.
- Chemical kinetics, rather than thermodynamic stability, underlies empirical observations like Markovnikov's rule.
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