Ab initio molecular study of hydrogen peroxide.

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

doi:10.1016/s0166-1280(98)00024-4

Cited by 17 publications

(14 citation statements)

References 72 publications

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“…The MP2 level has been used together with DFT method, the utility of which has been demonstrated for the description of the physical and chemical molecular properties, [35][36][37][38][39][40] including hydrogen-bond systems. [41][42][43][44] …”

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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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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“…In this paper, we are going to expand our studies on hydrogen peroxide to the AHP complexes. The MP2 level has been used together with DFT method, whose utility for the description of the physical and chemical molecular properties, − including hydrogen bond systems 13-16 has been demonstrated. The goal of the present work is to characterize the different AHP complexes (to our knowledge, the first theoretical investigation) and to report the structures, interaction energies, vibrational analyses, and electronic properties of these systems.…”

Section: Introductionmentioning

confidence: 99%

Adenine−Hydrogen Peroxide System: DFT and MP2 Investigation

Dobado

Molina

1999

J. Phys. Chem. A

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Theoretical calculations have been performed for different possible hydrogen bonding complexes between adenine and hydrogen peroxide (AHP). The studied complexes (1-6) were cyclic ones showing two hydrogen bonds of different strength. All of the structures have been characterized at the B3LYP/6-31G(2d,p) and MP2(full)/6-31G(2d,p) levels, yielding only real frequencies (minima) at the B3LYP/6-31G(2d,p). The binding energies have been carried out for all of the structures, taking into account the so-called BSSE and yielding for the most stable structure 6 values of -11.53 and -11.95 kcal/mol at the B3LYP and MP2 levels, respectively. BSSE-free PES calculations were also performed for several complexes. The Bader analyses were also applied to investigate the hydrogen bonding electronic properties.

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“…[1][2][3][4][5][6][7][8][9][10] Besides being a powerful disinfectant, H 2 O 2 is a very useful chemical inside and outside the human body. [10][11][12][13][14][15][16][17][18][19][20][21][22] In particular, hydrogen bonded complexes of H 2 O 2 are a fascinating area that has been studied extensively employing experimental and theoretical techniques, as highlighted below. [10][11][12][13][14] Recent literature discusses several chemical reactions involving hydrogen peroxide as one of the reactants.…”

Section: Introductionmentioning

confidence: 99%

“…The IRC potential for H 2 O 2 was then fit to a fiveterm Fourier function. Further, Dobado et al 19,20 carried out a series of studies on the hydrogen bonded systems of hydrogen peroxide with various other hosts such as urea and adenine. The torsional eigenvalues were obtained from twofold IRC torsional potentials.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Effect of additional hydrogen peroxide to H2O2⋯(H2O)n, n=1 and 2 complexes: Quantum chemical study

Kulkarni

Pathak²,

Bartolotti³

2006

The Journal of Chemical Physics

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Hydrogen peroxide, H2O2, acts as a particularly strong reactant in aqueous environment. It has been demonstrated earlier that agglomerates with a single peroxide interacting with one and two water molecules manifest in several stable conformers within a narrow energy range. In the present study we seek structural changes brought out by adding an extra H2O2 to these systems at molecular level employing ab initio quantum chemical methods, viz., restricted Hartree-Fock and the second order Moller-Plesset perturbation theory. These clusters exhibit consistent trends in energy hierarchy at both the levels. Further, a many body interaction energy analysis quantifies the strength and cooperativity of hydrogen bonding in the (H2O2)2...(H2O)n, (n=1 and 2) clusters, bringing out structuring/destructuring effects attributed to attachment of water and hydrogen peroxide molecules.

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Ab initio molecular study of hydrogen peroxide.

Cited by 17 publications

References 72 publications

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

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

Adenine−Hydrogen Peroxide System: DFT and MP2 Investigation

Effect of additional hydrogen peroxide to H2O2⋯(H2O)n, n=1 and 2 complexes: Quantum chemical study

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