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[M(CO)4PPh3]·- radicals (M = Cr, Mo, W): DFT and single crystal EPR investigations

Published inChemical physics letters, vol. 440, no. 4-6, p. 224-228
Publication date2007

[M(CO)4PPh3]− (M = Mo, W) were trapped at 77 K in X-irradiated single crystals of M(CO)5PPh3 and studied by EPR. Structures of [M(CO)4PPh3]− (M = Cr, Mo, W) were optimized by DFT; predicted g and 31P-hyperfine tensors agree with experiments for M = Mo, W. The anions adopt a slightly distorted pyramidal structure with PPh3 in basal position and the spin mostly delocalized in a metal-dz2 orbital and carbon-pz orbitals of carbonyls. The EPR tensors are slightly modified by annealing, they suggest that new constraints in the matrix distort the structure of [M(CO)4PPh3]− (M = Cr, Mo, W).

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BERCLAZ, Théo et al. [M(CO)4PPh3]·- radicals (M = Cr, Mo, W): DFT and single crystal EPR investigations. In: Chemical physics letters, 2007, vol. 440, n° 4-6, p. 224–228. doi: 10.1016/j.cplett.2007.04.052
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ISSN of the journal0009-2614

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