Theoretical Study on the Urea−Hydrogen Peroxide 1:1 Complexes

Abstract

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.

Theoretical investigation of histidine-tryptophan preferential interactions

“…An additional test was carried out using DFT, which has gained popularity even for treating H-bond interactions [14][15][16][17][18] and thus it has been proposed as a computational method less expensive than MP2 to account for intermolecular electron correlation. It is, however, necessary to carefully evaluate its applicability every time new types of interactions need to be investigated.…”

A catalytic method for synthesis of γ-butyrolactone, ɛ-caprolactone and 2-cumaranone in the presence of Preyssler's anion, [NaP5W30O110]14−, as a green and reusable catalyst

“…A major advantage of UHP lies in its potential for releasing anhydrous H 2 O 2 into solution in a controlled manner [51]. Literature survey, revealed that UHP and DABCO-H 2 O 2 are insoluble in common organic solvents such as chloroform as solvent of choice in our reactions [52,53].…”

Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F−, Cl−, Br−, Li+, Na+) complexes

“…4 Theoretical studies of HP complexes have been reported in the literature, including HP dimer, [5][6][7] HP¯water, 8,9 HP¯hydrogen halides, 10 and recently HP¯urea 11 complexes. These studies have been performed mainly by the supermolecule method using the basis set superposition error ͑BSSE͒ correction by the counterpoise method ͑CP͒.…”