2017
02.20

A Velocity Analysis Method Applicable to a Multiple Reaction Route Network Announced in the J. Phys. Chem. A!

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A Velocity Analysis Method Applicable to a Multiple Reaction Route Network Announced in the J. Phys. Chem. A!

Yosuke Sumiya, Program Pilot Student in the Quantum Chemistry Lab of the Graduate School of Chemical Sciences and Engineering, Hokkaido University, published as the lead author a new method for velocity analysis of multistep reaction profiles called the “rate constant matrix contraction method” in the Journal of Physical Chemistry A. In this method, the recursive contraction of a master formula composed of a set of rate equations can lead to efficient and safe evaluation of the overall rate constants from reactant to reaction products. Applying this method to the Claisen rearrangement of allyl vinyl ether, it was possible to actually replicate the actual values of the rate constants from the experimental values. Further applications will be found in areas such as the calculation of the reaction selectivity of more complex organic/catalyst reactions.

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