Synthesis, spectral, FMOs and NLO properties based on DFT calculations of dioxidomolybdenum(VI) complex

Mononuclear dioxidomolybdenum(VI) complex with N-(dehydroacetic acid)-salicylic acid hydrazide having the formula [(MoO2)-O-VI(dha-sah)(CH3OH)] is reported. The complex was synthesized by reaction of [(MoO2)-O-VI(acac)(2)] with the said ligand in 1:1 metal-ligand ratio in methanol. The complex was characterized by elemental analysis, H-1 and C-13 NMR, FT-IR, electronic absorption spectroscopic and powdered X-ray diffractometry studies. Assignments of molecular geometrical parameters, molecular electrostatic potentials, nonlinear optical properties and frontier molecular orbitals of the titled complex were performed with the Gaussian 09 software package using density functional theory methods with B3LYP hybrid exchange-correlation functional and the standard LANL2DZ basis set. The experimental spectral analysis has been found in good agreement with the theoretical results. The overall study has revealed that the complex under investigation possesses a distorted octahedral geometry.