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Density functional calculations reveal a flexible version of the copper paddlewheel unit : implications for metal organic frameworks
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Alzahrani, Khalid and Deeth, Robert J. (2016) Density functional calculations reveal a flexible version of the copper paddlewheel unit : implications for metal organic frameworks. Dalton Transactions, 45 . pp. 11944-11948. doi:10.1039/c6dt01474g ISSN 1477-9226.
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WRAP_CuPW_flexibility_Dalton_rev03.pdf - Accepted Version - Requires a PDF viewer. Download (1028Kb) |
Official URL: http://dx.doi.org/10.1039/C6DT01474G
Abstract
Density functional theory calculations on [Cu2(O2CR)4L2] systems reveal a change in ground state with increasing Cu-L bond strength. For L = N-heterocyclic carbene (NHC), the Jahn-Teller axis switches from parallel to orthogonal to the Cu-Cu vector and the copper coordination geometry becomes highly flexible. While the calculated dimer/monomer equilibrium for isolated complexes slightly favours monomers, the preformed paddlewheel units embedded in many metal organic frameworks are potential targets for developing novel materials.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||
Library of Congress Subject Headings (LCSH): | Materials science, Monomers, Dimers | ||||||||
Journal or Publication Title: | Dalton Transactions | ||||||||
Publisher: | Royal Society of Chemistry | ||||||||
ISSN: | 1477-9226 | ||||||||
Official Date: | 13 July 2016 | ||||||||
Dates: |
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Volume: | 45 | ||||||||
Page Range: | pp. 11944-11948 | ||||||||
DOI: | 10.1039/c6dt01474g | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Copyright Holders: | R. J. Deeth and K. A. H Alzharani | ||||||||
Date of first compliant deposit: | 8 August 2016 | ||||||||
Date of first compliant Open Access: | 4 June 2017 |
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