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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]
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 6)
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Plain Text (Data from Figure 7)
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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, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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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: | University of Warwick, Department of Chemistry | ||||||||
Official Date: | 18 December 2019 | ||||||||
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Status: | Not Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Media of Output (format): | .txt .dat | ||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||
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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Date of first compliant deposit: | 15 August 2019 | ||||||||
Date of first compliant Open Access: | 15 August 2019 | ||||||||
Grant number: | EP/R020477/1 | ||||||||
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