A novel organotriphosphoryl polyoxomolybdate: Synthesis, crystal structure, and experimental and theoretical investigation of the absorption spectra

•Compound 1 is the first example of polyoxomolybdate decorated by three phosphonate groups from one organotriphosphonic acid.•The UV–vis absorption spectrum of the compound has been investigated experimentally and theoretically.

A novel organotriphosphoryl polyoxomolybdate, namely, [(CH3)4N][(CH3)3N][R(PO3H)2(PO3)]PMo9O28 (1), where R = C12H15, has been synthesized hydrothermally. The structure of 1 contains one trivacant [PMo9O34] subunit on which is grafted one R(POH)2(PO) through three P-O-Mo bridges. Compound 1 is the first example of polyoxomolybdate decorated by three phosphonate groups from one organotriphosphonic acid. The structure of the compound was determined by single-crystal X-ray diffraction analysis and further characterized by infrared spectrum (IR) and elemental analysis. Moreover, the UV–vis absorption spectrum of the compound has been investigated experimentally and theoretically.

Graphical abstractA novel organotriphosphoryl polyoxomolybdate has been prepared hydrothermally, where its absorption spectrum has been investigated experimentally and theoretically.Figure optionsDownload full-size imageDownload as PowerPoint slide