Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms

Nowadays, computational studies are very important for the elucidation of reaction mechanisms and selectivity of complex reactions. However, traditional computational methods usually require an estimated reaction path, mainly driven by limited experimental implications, intuition, and assumptions of...

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Bibliographic Details
Published in:Chemical record 2016-10, Vol.16 (5), p.2349-2363
Main Authors: Sameera, W. M. C., Kumar Sharma, Akhilesh, Maeda, Satoshi, Morokuma, Keiji
Format: Article
Language:English
Subjects:
computational chemistry
density functional theory
heterogeneous catalysis
reaction mechanisms
reactive intermediates
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Summary:Nowadays, computational studies are very important for the elucidation of reaction mechanisms and selectivity of complex reactions. However, traditional computational methods usually require an estimated reaction path, mainly driven by limited experimental implications, intuition, and assumptions of stationary points. However, the artificial force induced reaction (AFIR) method in the global reaction route mapping (GRRM) strategy can be used for unbiased and automatic reaction path searches for complex reactions. In this account, we highlight applications of the AFIR method to a variety of reactions (organic, organometallic, enzymatic, and photochemical) of complex molecular systems. In addition, the AFIR method has been successfully used to rationalise the origin of stereo‐ and regioselectivity. The AFIR method can be applied from small to large molecular systems, and will be a very useful tool for the study of complex molecular problems in many areas of chemistry, biology, and material sciences. Beyond guesses: The artificial force induced reaction (AFIR) method is an unbiased and automatic reaction path search approach for complex reactions.
ISSN:1527-8999
1528-0691
DOI:10.1002/tcr.201600052