Synthesis, crystal structure, photoluminescence, and DFT studies of bis(1,10-phenanthroline)di(κ(2)OO' nitrato)cadmium(II) [Cd(phen)2(NO3)2].

A cadmium 1,10-phenanthroline complex, [Cd(phen)2(NO3)2] has been synthesized by and its crystal structure determined. The compound is monoclinic, C2/c, a=11.5008(2), b=15.3523(2), c=13.2767(2)Å, β=103.610(2), Z=4. The compound is monomeric with a octacoordinate cadmium ion bonded to two bidentate 1,10-phenanthroline molecules and two bidentate nitrate units. The metal ion is bis-chelated by two N-heterocycles as well as by two nitrate ions in a distorted dodecahedral CdN4O4 coordination environment. The complex is thermally stable up to 110°C. Photophysical investigation reveals that complex is luminescent in the solid state. The molecular geometry, harmonic vibrational frequencies and bonding features of complex [Cd(phen)2(NO3)2] in the ground-state have been calculated by using the density functional B3LYP method with 3-21G (d, p) as higher basis set. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally the calculation results were applied to simulate infrared spectrum of the title compound which show good agreement with observed spectrum.