Characterization of compounds derived from copper-oxamate and imidazolium by X-ray absorption and vibrational spectroscopies.

In this work, compounds derived from copper-oxamate anions (ortho, meta, and para)-phenylenebis (oxamate) and imidazolium cations (1-butyl-3-methylimidazolium) were synthesized. The compounds were characterized by Raman and FTIR spectroscopies and the band assignments were supported by DFT calculations. Strong IR bands from 1610 to 1700cm(-1) dominated the spectra of the complex and can be assigned to νCO vibrations of the [Cu(opba)](2-) anions by the comparison with the DFT data.

Vertical and adiabatic ionization potentials of fluorinated, chlorinated, and chlorofluorinated ethylenes using G2 and G3 theories.

Adiabatic ionization potentials (AIPs) and vertical ionization potentials (VIPs) for all fluorinated, chlorinated, and chlorofluorinated ethylenes have been determined by ab initio computations. The calculated AIPs give a mean absolute deviation of 0.014 eV at G2 and 0.