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Pure and Applied Chemistry

The Scientific Journal of IUPAC

Ed. by Burrows, Hugh / Weir, Ron / Stohner, Jürgen

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Volume 89, Issue 6


Post-transition state bifurcations gain momentum – current state of the field

Stephanie R. Hare / Dean J. Tantillo
Published Online: 2017-05-26 | DOI: https://doi.org/10.1515/pac-2017-0104


The existence of post-transition state bifurcations on potential energy surfaces for organic and biological reaction mechanisms has been known for decades, but recently, new reports of bifurcations have been occurring at a much higher rate. Beyond simply discovering bifurcations, computational chemists are developing techniques to understand what aspects of molecular structure and vibrations control the product selectivity in systems containing bifurcations. For example, the distribution of products seen in simulations has been found to be extremely sensitive to the local environment of the reacting system (i.e. the presence of a catalyst, enzyme, or explicit solvent molecules). The outlook for the future of this field is discussed, with an eye towards the application of the principles discussed here by experimental chemists to design a reaction setup to efficiently generate desired products.

Keywords: bifurcations; catalyst; density functional theory (DFT); dynamics; enzyme; ICPOC-23; QM/MM; solvent

Article note:

A collection of invited papers based on presentations at the 23rd IUPAC Conference on Physical Organic Chemistry (ICPOC-23), Sydney, Australia, 3–8 July 2016.


About the article

Published Online: 2017-05-26

Published in Print: 2017-06-27

Citation Information: Pure and Applied Chemistry, Volume 89, Issue 6, Pages 679–698, ISSN (Online) 1365-3075, ISSN (Print) 0033-4545, DOI: https://doi.org/10.1515/pac-2017-0104.

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