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Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry

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Robertson, Christopher and Habershon, Scott (2019) Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry. Catalysis Science & Technology, 9 (22). pp. 6357-6369. doi:10.1039/c9cy01997a

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Official URL: http://dx.doi.org/10.1039/c9cy01997a

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Abstract

Computational methods for predicting multi-step reaction mechanisms, such as those found in homogeneous catalysis by organometallic complexes, are rapidly emerging as powerful tools to support experimental mechanistic insight. We have recently shown how a graph-driven sampling scheme can be successfully used to propose a series of candidate reaction mechanisms for nanoparticle catalysis; however, identifying the most-likely reaction mechanism amongst this candidate set in an efficient scheme remains a challenge. Here, we show how simple descriptors for each reaction path, calculated using quick semi-empirical quantum chemistry, enable identification of the mechanism, but only if one considers both thermodynamic and kinetic parameters of proposed reaction mechanisms. Successful application to cobalt-catalysed alkene hydroformylation is used to benchmark this strategy, and provides insight into remaining algorithmic challenges.

Item Type: Journal Article
Subjects: Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software
Q Science > QD Chemistry
Divisions: Faculty of Science > Chemistry
Faculty of Science > Centre for Scientific Computing
SWORD Depositor: Library Publications Router
Library of Congress Subject Headings (LCSH): Reaction mechanisms (Chemistry) -- Computer programs, Homogeneous catalysis, Organometallic compounds, Nanoparticles
Journal or Publication Title: Catalysis Science & Technology
Publisher: Royal Society of Chemistry (RSC)
ISSN: 2044-4761
Official Date: 16 October 2019
Dates:
DateEvent
16 October 2019Published
10 October 2019Accepted
Date of first compliant deposit: 17 December 2019
Volume: 9
Number: 22
Page Range: pp. 6357-6369
DOI: 10.1039/c9cy01997a
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
EP/R020477/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
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