Abstract
The MoV centre formed by u.v.-irradiation of a single crystal of [NH3Pr]6[Mo7O24]·3H2O has been studied by e.s.r. at room temperature. The e.s.r. spectra are attributed to a localized octahedral MoVO5(OH) site, resulting from transfer of a hydrogen bonding proton from a [NH3Pr]+ nitrogen to a bridging oxygen atom. The principal values of the g, AMo, and AH tensors are g1= 1.895, g2= 1.925, g3= 1.937, AMo(1)= 2.34 × 10–3, AMo(2)= 4.20 × 10–3, AMo(3)= 6.99 × 10–3, AH(1)= 8.15 × 10–4, AH(2)= 9.14 × 10–4, and AH(3)= 12.5 × 10–4 cm–1. Analysis of the e.s.r. parameters indicates the direct spin polarization between the paramagnetic electron orbital of molybdenum and the hydrogen orbital. From the direction of the largest principal value for the AH tensor, which is approximately parallel to the H(O)⋯MoV direction, the paramagnetic site in seven MoO6 octahedra is determined in correlation with the X-ray crystal structure data. It is proposed that MoV formation occurs at an end of three octahedra in a line in the central horizontal level of the [Mo7O24]6– configuration, where the molybdenum atom has a long Mo–O bond (2.5 A).
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