Synthesis, X-ray crystallography characterization, vibrational spectroscopy, and DFT theoretical studies of a new organic-inorganic hybrid material

摘要

A new hybrid material based on polyoxomolybdate, [C2H6N2O-H](3)[(PO4)Mo12O36] center dot 3H(2)O (1), has been synthesized and characterized by elemental analysis, infrared and mass spectroscopy, proton nuclear magnetic resonance and single-crystal X-ray diffraction. Compound I crystallizes in the hexagonal system, space group R-3, a = 19.0833(6) angstrom, c = 20.8672(13) angstrom, V = 581.1(5) angstrom(3) Z = 6, R1 = 0.0202, wR2 = 0.0508. The methyluronium moiety and 12-molybdophosphate anion are held together in a network through hydrogen-bonding and electrostatic interactions. Each methylurea molecule, which is protonated, is stabilized via present strong hydrogen bonding with water molecules in the unit cell. Since this strong hydrogen bonding can play an important role in the formation of unique novelty of titled supramolecular network, we have carried out theoretical calculations on geometrical parameters, stabilization energies, and atomic charges based on natural bond orbital (NBO) analyses and then have compared with those of the neutral methylurea molecule. Our calculations have been done with the B3LYP method of density functional theory (DFT).