Ja. Dobado et al., THEORETICAL-STUDY ON THE UREA-HYDROGEN PEROXIDE 1 1 COMPLEXES/, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(4), 1998, pp. 778-784
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.