183W INADEQUATE 2D NMR spectroscopy of hetero arsenato-phosphato-tungstate P(V)/As(V) substitution in Dawson-type α-[As(x)P(2-x)W18O62]6- (x = 0-2) and α-[H4As(y)P(1-y)W18O62]7- (y = 0, 1)

Inorg Chem. 2014 Jun 2;53(11):5568-74. doi: 10.1021/ic500286v. Epub 2014 May 14.

Abstract

The Dawson-type arsenato-phosphato-tungstate α-[AsPW18O62](6-) has been prepared and unambiguously identified for the first time. A comparative study including the four other already known compounds, the symmetric α-[X2W18O62](6-) and unsymmetric α-[H4XW18O62](7-) for X = P(V), As(V), has been performed by spectroscopic (183)W and (31)P NMR. 2-D (183)W INADEQUATE experiments were systematically employed to unequivocally verify structures, assign all resonances, and determine precisely (2)JW-O-W scalar couplings. The effects of P/As substitutions, generating unsymmetric structures, on the NMR observables δW-183, δP-31, (2)JW-O-W, and (2)JW-O-P are discussed in relation to their bond length and bond angle alteration. General trends with respect to NMR parameter variations have been found when filling central cavities with P or As atoms, with less pronounced effects for As than for P. In addition, NMR characterization of three other isomers, i.e., β-[X2W18O62](6-) and γ-[As2W18O62](6-), were also provided for comparison. The present NMR results could serve as representative reference data for understanding the relationship between structure and NMR observables in polyoxotungstates.