Isolation of a telluroxane cluster [(R2TeO)(μ-TeO2)(OTeR2)][TeO(OH)2] (R = C6H5NNC6H4) stabilized by intra- and intermolecular secondary bonding interactions: Molecular and electronic structure analysis

The synthesis of a novel telluroxane cluster, [(R2TeO)(μ-TeO2)(OTeR2)][TeO(OH)2] (R=C6H5NNC6H4) is achieved by the oxidation of bis[2-(phenylazo)-phenyl-C,Ń] telluride with NaIO4. The X-ray crystallographic diffraction studies in corroboration with Density Functional Theory calculation reveal that the cluster is stabilized by intramolecular Te···N and intra- and intermolecular O∙∙∙Te secondary bonding interactions. [Display omitted] The oxidation reaction of diorganotelluride R2Te, 1 (where R = C6H5NNC6H4) with NaIO4 resulted in the isolation of a telluroxane cluster, namely [(R2TeO)(μ-TeO2)(OTeR2)][TeO(OH)2], 2. The formation of 2 was confirmed by multinuclear (1H, 13C and 125Te) NMR and FT-IR spectroscopy, and elemental analysis. The structure of compound 2 was further corroborated by X-ray crystallographic studies. It is observed that telluroxane cluster 2 was stabilized by intramolecular Te···N and intra- and intermolecular O∙∙∙Te secondary bonding interactions. The detailed electronic structural properties of the cluster were thoroughly investigated by Density Functional Theory (DFT) calculations. In particular, the hybridization of the Te atoms were calculated by Natural Bonding Orbital (NBO) analysis. The natural charges accumulated on the Te and the O atoms in compound 2 were calculated by Natural Population Analysis (NPA). In addition, the HOMO-LUMO energy gap in 2 was calculated.