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Data for Automatic proposal of multi-step reaction mechanisms using a graph-driven search

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Ismail, Idil, Stuttaford-Fowler, Holly, Ochan-Ashok, Curtis, Robertson, Christopher and Habershon, Scott (2019) Data for Automatic proposal of multi-step reaction mechanisms using a graph-driven search. [Dataset]

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ch-200319-wrap-change--data.zip - Accepted Version
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README.txt - Accepted Version
Available under License Creative Commons Attribution 4.0.

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Official URL: http://wrap.warwick.ac.uk/113322

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Abstract

Proposing and testing mechanistic hypotheses stands as one of the key applications of contemporary computational chemistry. In the majority of computational mechanistic analyses, the individual elementary steps leading from reactants to products are proposed by the user, based on learnt chemical knowledge, intuition, or comparison to an existing well-characterized mechanism for a closely-related chemical reaction. However, the pre-requisite of prior chemical knowledge is a barrier to automated (or `black box') mechanistic generation and assessment, and may simultaneously preclude mechanistic proposals which lie outside the `standard' chemical reaction set. In this Article, we propose a simple random-walk algorithm that searches for the set of elementary chemical reactions which transform defined reactant structures into target products. Our approach operates exclusively in the space of molecular connectivity matrices, seeking out the set of chemically-sensible bonding changes which link connectivity matrices for input reactant and product structures. We subsequently illustrate how atomic coordinates for each elementary reaction can be generated under the action of a bond-enforcing potential, prior to further analysis by ab initio quantum chemistry. Our approach is successfully demonstrated for CO oxidation, the water-gas shift reaction, and n-hexane aromatization, all catalyzed by Pt nanoparticles.

Item Type: Dataset
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing
Type of Data: Experimental data. Text files.
Library of Congress Subject Headings (LCSH): Chemical reactions, Random walks (Mathematics)
Publisher: University of Warwick, Department of Chemistry
Official Date: 4 April 2019
Dates:
DateEvent
4 April 2019Published
31 January 2019Submitted
Status: Not Peer Reviewed
Publication Status: Published
Media of Output (format): .dat .txt
Access rights to Published version: Restricted or Subscription Access
Copyright Holders: University of Warwick
Description:

This zip file contains the energy data information for Figures 3, 4 and 5 for the manuscript:

Automatic Proposal of Multi-Step Reaction Mechanisms Using a Graph-Driven Search,
by Idil Ismail, Holly Stuttaford-Fowler, Curtis Ochan-Ashok, Christopher Robertson, and Scott Habershon.

Submitted to Journal of Physical Chemistry, January 2019.

Date of first compliant deposit: 25 March 2019
Date of first compliant Open Access: 4 April 2019
Funder: Engineering and Physical Sciences Research Council (EPSRC)
Grant number: EP/R020477/1
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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