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Data for Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry
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Robertson, Christopher and Habershon, Scott (2019) Data for Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry. [Dataset]
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Plain Text (Data from Figure 3(A).)
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Plain Text (Data from Figure 3(A).)
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Plain Text (Data from Figures 3(B) and 3(C).)
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Plain Text (Data from Figure 8)
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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: | Dataset | ||||||||
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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 | ||||||||
| Type of Data: | Experimental data in ASCII data files | ||||||||
| Library of Congress Subject Headings (LCSH): | Reaction mechanisms (Chemistry) -- Computer programs, Homogeneous catalysis, Organometallic compounds, Nanoparticles | ||||||||
| Publisher: | Department of Chemistry, University of Warwick | ||||||||
| Official Date: | 18 December 2019 | ||||||||
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| Date of first compliant deposit: | 15 August 2019 | ||||||||
| Status: | Not Peer Reviewed | ||||||||
| Publication Status: | Published | ||||||||
| Media of Output: | .txt | ||||||||
| Access rights to Published version: | Open Access | ||||||||
| Copyright Holders: | University of Warwick | ||||||||
| Description: | ASCII data files containing energetic data from Figures 3, 5, 6 and 7 of related publication |
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| Funder: | EPSRC | ||||||||
| Grant number: | EP/R020477/1 | ||||||||
| RIOXX Funder/Project Grant: |
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