Synthesis, structural elucidation, and catalytic evaluation of glucopyranosylamine-derived Mo(VI) complex

A new glucopyranosylamine-derived ditopic ligand (bis(4,6-O-ethylidene-beta-D-glucopyranosylamine)-1,4-dihydroxy-2,5-dibenzylidene (H6L)) and it's coordinatively flexible dinuclear octahedral molybdenum complex ((MoO2)2H2L(D)2, (D = solvent)) has been synthesised. Recrystallization of the complex from dimethylformamide (DMF) yielded single crystals of coordination polymer (CP) [(MoO2)2H2L(DMF)]n, where the sixth coordination sites are occupied by Glu-OH3 and DMF. The solution-state studies revealed the presence of a discrete system, while the solid-state studies supported the polymeric nature, which is backed by density functional theory (DFT) calculations. To the best of our knowledge, this is the first report on the polymeric molybdenum complex of glucopyranosylamine-derived ligand. The experimental spectral data of Mo-complex matches with the theoretically generated spectra/values within the accepted range. The quantum chemical calculation for cooperative effect (nu ce) revealed the affinity of both the metal centers for the ligand's electron density, causing the largest weakening of the axial bond formed by the solvent molecule. This fact has been further evaluated experimentally by exploring the catalytic aspects of dinuclear Mo(VI) complex.