Skip to content Skip to navigation
University of Warwick
  • Study
  • |
  • Research
  • |
  • Business
  • |
  • Alumni
  • |
  • News
  • |
  • About

University of Warwick
Publications service & WRAP

Highlight your research

  • WRAP
    • Home
    • Search WRAP
    • Browse by Warwick Author
    • Browse WRAP by Year
    • Browse WRAP by Subject
    • Browse WRAP by Department
    • Browse WRAP by Funder
    • Browse Theses by Department
  • Publications Service
    • Home
    • Search Publications Service
    • Browse by Warwick Author
    • Browse Publications service by Year
    • Browse Publications service by Subject
    • Browse Publications service by Department
    • Browse Publications service by Funder
  • Help & Advice
University of Warwick

The Library

  • Login
  • Admin

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

Tools
- Tools
+ Tools

Robertson, Christopher and Habershon, Scott (2019) Data for Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry. [Dataset]

[img] Plain Text (Data from Figure 3(A).)
figure_3_a_1.dat - Published Version
Available under License Creative Commons Attribution 4.0.

Download (109Kb)
[img] Plain Text (Data from Figure 3(A).)
figure_3_a_2.dat - Published Version
Available under License Creative Commons Attribution 4.0.

Download (33Kb)
[img] Plain Text (Data from Figures 3(B) and 3(C).)
figure_3_b_c.dat - Published Version
Available under License Creative Commons Attribution 4.0.

Download (1523b)
[img] Plain Text (Data from Figure 6)
figure_6.dat.txt - Published Version
Available under License Creative Commons Attribution 4.0.

Download (7Kb)
[img] Plain Text (Data from Figure 7)
figure_7.dat.txt - Published Version
Available under License Creative Commons Attribution 4.0.

Download (7Kb)
[img] Plain Text (Data from Figure 8)
figure_8.dat.txt - Published Version
Available under License Creative Commons Attribution 4.0.

Download (1037b)

Request Changes to record.

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
Subjects: Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software
Q Science > QD Chemistry
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
Dates:
DateEvent
23 July 2019Submitted
15 August 2019Available
18 December 2019Published
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

Funder: 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
Related URLs:
  • Related item in WRAP
  • Other Repository
Contributors:
ContributionNameContributor ID
DepositorHabershon, Scott51731

Request changes or add full text files to a record

Repository staff actions (login required)

View Item View Item

Downloads

Downloads per month over past year

View more statistics

twitter

Email us: wrap@warwick.ac.uk
Contact Details
About Us