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Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces
Satoshi Maeda1, Yu Harabuchi2, Makito Takagi3
1Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan. smaeda@mail.sci.hokudai.ac.jp.
Chemical Record (New York, N.Y.)
|June 4, 2016
Summary
The artificial force induced reaction (AFIR) method offers automated reaction path searches for diverse chemical reactions. This computational tool efficiently explores complex reaction mechanisms in catalysis and molecular dynamics.
Area of Science:
- Computational Chemistry
- Chemical Reaction Dynamics
- Theoretical Chemistry
Background:
- Automated reaction path searches are crucial for understanding complex chemical transformations.
- Existing methods may have limitations in exploring diverse reaction types.
Purpose of the Study:
- To provide a technical overview of the artificial force induced reaction (AFIR) method.
- To highlight the versatility and applications of the AFIR method in chemical research.
Main Methods:
- The artificial force induced reaction (AFIR) method is presented as an automated approach.
- Two modes are detailed: multicomponent for bimolecular/multicomponent reactions and single-component for unimolecular reactions.
Main Results:
- The AFIR method has been successfully applied to various reactions including Aldol, Claisen rearrangement, and Co-catalyzed hydroformylation.
- It was also used for fullerene structure searches and nonradiative decay path investigations in excited naphthalene.
Conclusions:
- The AFIR method is a powerful and versatile tool for exploring reaction pathways in diverse chemical systems.
- Its capabilities extend from catalytic processes to photochemistry and materials science, with potential for further applications.
Keywords:
artificial force induced reaction (AFIR)conical intersectionsintrinsic reaction coordinatepotential energy surfacetransition statesMore Related Videos
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