Hexavanadate–Organogold(I) Hybrid Compounds: Synthesis by the Azide–Alkyne Cycloaddition and Density Functional Theory Study of an Intriguing Electron Density Distribution

The fully oxidized Lindqvist-type hexavanadate compounds decorated by phosphine-derivatized Au­(I) moieties oriented in a transoid fashion (n-Bu4N)2[V6O13{(OCH2)3CCH2(N3C2C6H5)­AuP­(C6H4OMe)3}2] (POM N Au ) and (n-Bu4N)2[V6O13{(OCH2)3CCH2OCH2(C2N3H)­AuP­(C6H4OMe)3}2] (POM C Au ) have been prepared by azide–alkyne cycloaddition reactions and characterized by various techniques, including NMR, IR, and UV/vis spectroscopy and electrospray ionization mass spectrometry. Electronic structure calculations unveil the potential of these model hybrid junctions for application in controlled charge-transport experiments on substrate surfaces.