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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
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 | ||||||
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| Subjects: | Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software Q Science > QD Chemistry |
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| Divisions: | Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing |
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| 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 | ||||||
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| 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: |
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