Journal
ORGANOMETALLICS
Volume 30, Issue 14, Pages 3763-3778Publisher
AMER CHEMICAL SOC
DOI: 10.1021/om200229c
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Funding
- EPSRC [EP/E025544/1, EP/E02582X/1]
- Nuffield Foundation [URB/37028]
- EPSRC
- Engineering and Physical Sciences Research Council [EP/E02582X/1, EP/E025544/1] Funding Source: researchfish
- EPSRC [EP/E02582X/1, EP/E025544/1] Funding Source: UKRI
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Two series of bis-phosphine-substituted cyclopentadienyl molybdenum alkynyl complexes, [Mo (C CR)(CO)(dppe)Cp'] and trans-[Mo(C CR)(CO)(PMe3)(2)Cp'] (R = Ph or C6H4-4-Me, dppe = Ph2PCH2CH2PPh2, Cp' = Cp or Cp*), have been prepared and structurally characterized. One-electron oxidation to the 17-electron radical cations has been investigated by cyclic voltammetry and, for selected Cp* derivatives, by spectroelectrochemical IR and UV-visible methods. Through a combination of experimental measurements (IR and EPR spectroscopy) and DFT-based calculations some important differences between the two series of complexes [Mo(C CR)(CO)(dppe)Cp'] and trans-[Mo(C CR)(CO)(PMe3)(2)Cp'] have been established. In particular, the change in molecular geometry leads to enhanced alkynyl character in the HOMO of [Mo(C CR)(CO)(dppe)Cp'] when compared with the largely metal-centered HOMO of trans-[Mo(C CR)(CO)(PMe3)(2)Cp'].
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