Reactions of the solvent-stabilized compound [MoOCl2(THF)(2)] with aromatic nitrogen donor ligands: spectroscopic characterization and semiempirical AM1*calculations

Reaction of the solvent-stabilized dioxo-molybdenum(VI) compound [MoO2Cl2(THF)(2)] with PPh3 yielded the oxomolybdenum(IV) species [MoOCl2(THF)(2)] (1) by the removal of one oxygen atom as PPh3O. The complexes [MoOCl2(=NC6H4CN)] 2, [MoOCl2(CNC6H4OH)] 3, [MoOCl2(=NC6H4NH2)] 4, and [MoOCl2(=NC6H4OCH3)] 5, were synthesized by the reactions of [MoOCl2(THF)(2)] with XC6H4Y (X = NH2, Y = CN; X = CN, Y = OH; X = Y = NH2; X = NH2, Y = OCH3). All the new compounds were characterized by elemental analyses, and FTIR, UV-Vis, and H-1- and C-13-NMR spectra. Geometrical parameters and molecular orbital calculations showed that compounds 2-5 are stabilized by a charge transfer between the Mo center and the phenyl ring.