Reactions of the solvent-stabilized compound $[MoOCI_2(THF)_2]$ with aromatic nitrogen donor ligands: spectroscopic characterization and semiempirical AM1 calculations

Reaction of the solvent-stabilized dioxo-molybdenum(VI) compound [MoO2 Cl2 (THF)2] with PPh3 yielded the oxomolybdenum(IV) species [MoOCl 2 (THF)2 ] (1) by the removal of one oxygen atom as PPh3 O. The complexes [MoOCl 2(=NC6H4CN)] 2, [MoOCl2 (CNC6H4 OH)] 3, [MoOCl2(=NC6H4NH2)] 4, and [MoOCl2(=NC6H4OCH3)] 5, were synthesized by the reactions of [MoOCl 2 (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 1 H- and 13 C-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.Reaction of the solvent-stabilized dioxo-molybdenum(VI) compound [MoO2 Cl2 (THF)2] with PPh3 yielded the oxomolybdenum(IV) species [MoOCl 2 (THF)2 ] (1) by the removal of one oxygen atom as PPh3 O. The complexes [MoOCl 2(=NC6H4CN)] 2, [MoOCl2 (CNC6H4 OH)] 3, [MoOCl2(=NC6H4NH2)] 4, and [MoOCl2(=NC6H4OCH3)] 5, were synthesized by the reactions of [MoOCl 2 (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 1 H- and 13 C-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