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Dataset for 'Activation of [CrCl3{PPh2N(iPr)PPh2}] for the selective oligomerisation of ethene: a Cr K-edge XAFS study'

Dataset for 'Activation of [CrCl3{PPh2N(iPr)PPh2}] for the selective oligomerisation of ethene: a Cr K-edge XAFS study'
Dataset for 'Activation of [CrCl3{PPh2N(iPr)PPh2}] for the selective oligomerisation of ethene: a Cr K-edge XAFS study'
4 zip files are in the dataset. 1) the Cr K-edge EXAFS data and analysis 2) the XANES simulations using FEFF2 3) the DFT results from Spartan '14 using the EDF2 functional 4) the DFT results from Spartan '14 using the omegaBD77X-D functional Data supports by Bartlett, Stuart A et al (2016) Activation of [CrCl3{PPh2N(iPr)PPh2}] for the selective oligomerisation of ethene: a Cr K-edge XAFS study Catalysis Science & Technology
University of Southampton
Evans, John
05890433-0155-49fe-a65d-38c90ea25c69
BARTLETT, STUART
9af6f3db-5489-48cb-be51-b47d0f8900e5
Tromp, Moniek
48c1ebbb-579c-42b6-83bb-7188c668b322
Evans, John
05890433-0155-49fe-a65d-38c90ea25c69
BARTLETT, STUART
9af6f3db-5489-48cb-be51-b47d0f8900e5
Tromp, Moniek
48c1ebbb-579c-42b6-83bb-7188c668b322

Evans, John, BARTLETT, STUART and Tromp, Moniek (2016) Dataset for 'Activation of [CrCl3{PPh2N(iPr)PPh2}] for the selective oligomerisation of ethene: a Cr K-edge XAFS study'. University of Southampton doi:10.5258/SOTON/395279 [Dataset]

Record type: Dataset

Abstract

4 zip files are in the dataset. 1) the Cr K-edge EXAFS data and analysis 2) the XANES simulations using FEFF2 3) the DFT results from Spartan '14 using the EDF2 functional 4) the DFT results from Spartan '14 using the omegaBD77X-D functional Data supports by Bartlett, Stuart A et al (2016) Activation of [CrCl3{PPh2N(iPr)PPh2}] for the selective oligomerisation of ethene: a Cr K-edge XAFS study Catalysis Science & Technology

Archive
Cr_K_EXAFS_Athena_project.zip - Dataset
Available under License Creative Commons Attribution.
Download (286kB)
Archive
Cr_K_XANES.zip - Dataset
Available under License Creative Commons Attribution.
Download (379kB)
Archive
Cat_Sci_Tech_2016_Spartan_EDF2.zip - Dataset
Available under License Creative Commons Attribution.
Download (1GB)
Archive
Cr_PNP_Spartan_wB97DX.zip - Dataset
Available under License Creative Commons Attribution.
Download (531MB)

More information

Published date: 2016
Related URLs:
Organisations: Chemistry
Projects:
Towards the Mechanism(s) of Early Transition Metal Promoted Selective Olefin Oligomerisation Catalysis - Synthesis, Spectroscopic and XAFS Studies
Funded by: UNSPECIFIED (EP/F032463/1)
1 September 2008 to 30 June 2012
Dynamic Structural Science at the RC@H
Funded by: UNSPECIFIED (EP/I01974X/1)
1 March 2011 to 31 August 2016
Learn more about Chemistry research

Identifiers

Local EPrints ID: 395279
URI: http://eprints.soton.ac.uk/id/eprint/395279
DOI: doi:10.5258/SOTON/395279
PURE UUID: b698287b-7bc0-4823-9c20-4e443db65299

Catalogue record

Date deposited: 26 May 2016 11:49
Last modified: 04 Nov 2023 11:02

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Contributors

Creator: John Evans
Creator: STUART BARTLETT
Creator: Moniek Tromp

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