THEORETICAL-STUDY ON THE UREA-HYDROGEN PEROXIDE 1 1 COMPLEXES/

The structures, interaction energies, vibrational analysis, and electr onic properties for different urea-hydrogen peroxide (UHP) 1:1 complex es have been studied. Density functional theory (DFT) using the B3LYP hybrid exchange-correlation functional was employed to characterize fi ve new cyclic structures in addition to the experimental one. The basi s sets used were Dunning's correlation consistent cc-pVDZ and Pople's 6-31G-(2d,p) ones. Ab initio MP2(full)/6-31G(2d,p)//MP2(full)/6-31G(2d ,p) calculations were performed to verify the appropriateness of the D FT methods for hydrogen-bonding systems. The basis set superposition e rror has been eliminated by using the full counterpoise correction met hod, The Ender analyses were also applied to investigate the hydrogen- bonding electronic properties.