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Mechanistic insight into proton-coupled mixed valency

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JournalChemical communications
DateAccepted/In press - 19 Oct 2015
DateE-pub ahead of print - 19 Oct 2015
DatePublished (current) - 2016
Issue number1
Volume52
Number of pages4
Pages (from-to)100-103
Early online date19/10/15
Original languageEnglish

Abstract

Stabilisation of the mixed-valence state in [Mo2(TiPB)3(HDOP)]2+ (HTiPB = 2,4,6-triisopropylbenzoic acid, H2DOP = 3,6-dihydroxypyridazine) by electron transfer (ET) is related to the proton coordinate of the bridging ligands. Spectroelectrochemical studies suggest that ET is slower than 109 s−1. The mechanism has been probed using DFT calculations, which show that proton transfer induces a larger dipole in the molecule resulting in ET.

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