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Density functional calculations reveal a flexible version of the copper paddlewheel unit: implications for metal
1Department of Chemistry, University of Warwick, Coventry CV4 7AL, UK. r.j.deeth@warwick.ac.uk.
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.
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