|
Abstract: (Chemical Abstract 1998, 128:101782)
|
|
The structures, interaction energies, vibrational analysis,
and electronic properties for different urea-hydrogen peroxide (UHP) 1:1
complexes have been studied. Density functional theory (DFT) using the
B3LYP hybrid exchange-correlation functional
was employed to characterize five new cyclic structures in addition to
the experimental one. The basis 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 DFT methods for
hydrogen-bonding systems.
The basis set superposition error has been eliminated by using the full
counterpoise correction method.
The Bader analyses were also applied to investigate the hydrogen-bonding
electronic properties.
|
|
|
|
|
