H(g) production from dimethylamine borane by Cu/WO NPs catalyst.

Cu NPs supported on tungsten (VI) oxide (WO) were in situ generated from the reduction of Cu ions during dehydrogenation of dimethylamine borane (DMAB). The Cu/WO NPs displayed tangible catalytic activity in H (g) releasing reaction and they were identified by using advanced techniques. Cu/WO NPs were found as active catalyst providing one equiv.

Synthesis, crystal structure, spectroscopic investigations, thermal behavior and DFT calculations of pentacarbonyl(2-methylpyrazine)chromium(0).

Pentacarbonyl(2-methylpyrazine)chromium(0) [Cr(CO)(5)(2mpyz)], complex was isolated from its n-hexane solution as orange plate-like crystals which were characterized by IR, NMR spectroscopies and X-ray crystallography. The crystallographic results show that the complex was crystallized in the monoclinic system with the unit cell parameters of a=7.176 (5), b=12.

Characterization of pentacarbonyl(4-methylpyridine)chromium(0) complex using density functional theory (DFT) and Hartree-Fock (HF) computational methods.

The optimized molecular structure, atomic charges, vibrational frequencies, thermodynamic properties, nuclear magnetic resonance (NMR) and ultraviolet-visible (UV-Vis) spectral data of pentacarbonyl(4-methylpyridine)chromium(0) complex have been investigated by performing ab initio Hartree-Fock (HF) and density functional theory, B3LYP, B3PW91 and BE1PBE methods with 6-311G, 6-311+G(3d,3p) and 6-31G(d,p) basis set. The calculated NMR data at 6-311G basis set, vibrational frequencies at 6-311+G(3d,3p) basis set and the optimized geometric bond lengths and bond angles at 6-31G(d,p) basis set are in good agreement with the corresponding experimental values. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been simulated.