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

Dobado, José A.; Molina, José Molina; Portal, Dolores

doi:10.1021/jp972611s

Cited by 60 publications

(55 citation statements)

References 61 publications

(85 reference statements)

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“…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.…”

Section: Validation Of the MM Resultsmentioning

confidence: 99%

Theoretical investigation of histidine-tryptophan preferential interactions

Alagona¹,

Ghio²,

Giolitti

et al. 1999

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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Several histidine-tryptophan complexes (either stacked or T-shaped), derived from the crystal structures available in the Brookhaven Protein Data Bank, have been examined with molecular mechanics (MM), using the Tripos force ®eld with GasteigerHuÈ ckel charges, whose trend was found to be analogous to the AMBER or CHARMM ones. The MM results were compared to the ab initio MP2 results, with and without counterpoise (CP) correction, previously obtained using extended basis sets on 5-methylimidazole and indole as model systems. MM seems to underestimate the interaction energy between the two monomers when compared to the uncorrected MP2 results, while the agreement is much better after including the CP correction at the MP2 level in all cases. MM was thus used to qualitatively analyse the dependence of the stacking energy on the ring rotation at a variable distance and ring centroid displacement for these systems, while keeping the rings in parallel planes. An analogous study was carried out for a T-shaped adduct.

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Section: Validation Of the MM Resultsmentioning

confidence: 99%

Theoretical investigation of histidine-tryptophan preferential interactions

Alagona¹,

Ghio²,

Giolitti

et al. 1999

Theoretical Chemistry Accounts: Theory, Computation, and Modeli

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“…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].…”

Section: Introductionmentioning

confidence: 99%

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

Bamoharram

Heravi

Roshani

et al. 2006

Journal of Molecular Catalysis A: Chemical

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“…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.…”

Section: Introductionmentioning

confidence: 99%

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

Daza¹,

Dobado²,

Molina³

et al. 1999

The Journal of Chemical Physics

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Mo ր ller-Plesset ͑MP2͒ and Becke-3-Lee-Yang-Parr ͑B3LYP͒ calculations have been used to compare the geometrical parameters, hydrogen-bonding properties, vibrational frequencies and relative energies for several X Ϫ and X ϩ hydrogen peroxide complexes. The geometries and interaction energies were corrected for the basis set superposition error ͑BSSE͒ in all the complexes ͑1-5͒, using the full counterpoise method, yielding small BSSE values for the 6-311 ϩG(3d f ,2p) basis set used. The interaction energies calculated ranged from medium to strong hydrogen-bonding systems ͑1-3͒ and strong electrostatic interactions ͑4 and 5͒. The molecular interactions have been characterized using the atoms in molecules theory ͑AIM͒, and by the analysis of the vibrational frequencies. The minima on the BSSE-counterpoise corrected potential-energy surface ͑PES͒ have been determined as described by S. Simón, M. Duran, and J. J. Dannenberg, and the results were compared with the uncorrected PES.

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

Cited by 60 publications

References 61 publications

Theoretical investigation of histidine-tryptophan preferential interactions

Theoretical investigation of histidine-tryptophan preferential interactions

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

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

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