Quantum chemical calculations to trace back reaction paths for the prediction of reactants

05 July 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


The long-due development of a computational method for the ab initio prediction of chemical reactants that provide a target compound has been hampered by the combinatorial explosion that occurs when reactions consist of multiple elementary reaction processes. To address this challenge, we have developed a quantum chemical calculation method that can enumerate the reactant candidates from a given target compound by combining an exhaustive automatic reaction path search method with a kinetics method for narrowing down the possibilities. Two conventional name reactions were then assessed by tracing back reaction paths using this new method to determine whether the known reactants could be identified. Our method is expected to be a powerful tool for the prediction of reactants and the discovery of new reactions.


Quantum Chemical Calculation
Reaction Path Network
Quantum Chemistry-aided Retrosynthetic Analysis (QCaRA)
Artificial Force Induced Reaction (AFIR)
Rate Constant Matrix Contraction (RCMC)
Chemical Reaction Discovery

Supplementary materials

Supplementary Information
Computational methods and related references.


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