Hydrogen Bonds and Stacking Interactions on the DNA Structure: A Topological View of Quantum Computing

Oliveira, Boaz G.; Araújo, Regiane de Cássia Maritan Ugulino de

doi:10.5772/36486

Cited by 3 publications

(2 citation statements)

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“…In addition, as QTAIM applicability reaches beyond the pure theoretical context, as reported by Abramov, 495 Matta and Arabi, 496 and others, 781 once again it should be highlighted that the spectroscopic nature of the harmonic vibrational modes previously discussed herein is one of the greatest goals in this regards. In this scenery, Grabowski 354 idealized an interpretation for the chemical shifts (red or blue) of proton 782,783 analysis is suitable to explain the variation on these atomic radii quoted above.…”

Section: à3mentioning

confidence: 61%

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Oliveira

2013

Phys. Chem. Chem. Phys.

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In this paper, the intermolecular structural study asserted by the vibrational analysis in the stretch frequencies of hydrogen bonds (π···H) and dihydrogen bonds (H(-δ)···H(+δ)) have definitively been revisited by means of calculations carried out by Density Functional Theory (DFT) and topological parameters derived from the classic treatise of the Quantum Theory of Atoms in Molecules (QTAIM). As a matter of fact the π···H hydrogen bond is formed between the hydrofluoric acid and the C≡C bond of the acetylene, but the QTAIM calculations revealed a distortion in this interaction due to the formation of the ternary complex C(2)H(2)···2(HF). Although the π bonds of ethylene (C(2)H(4)), propylene (C(2)H(3)(CH(3))), and t-butylene (C(2)H(2)(CH(3))(2)) are considered proton acceptors, two hydrogen-bond types--π···H and C···H--can be observed. Over and above the analysis of the π hydrogen bonds, theoretical arguments also were used to discuss the red-shifts in the stretch frequencies of the binary dihydrogen complexes formed by BeH(2)···HX with X = F, Cl, CN, and CCH. Although a vibrational blue-shift in the stretch frequency of the H-C bond of HCF(3) due to the formation of the BeH(2)···HCF(3) dihydrogen complex was obtained, unmistakable red-shifts were detected in LiH···HCF(3), MgH(2)···HCF(3), and NaH···HCF(3). Moreover, the alkali-halogen bonds were identified in relation to the formation of the trimolecular systems NaH···2(HCF(3)) and NaH···2(HCCl(3)). At last, theoretical calculations and QTAIM molecular integrations were used to study a novel class of dihydrogen-bonded complexes (mC(2)H(5)(+)···nMgH(2) with m = 1 or 2 and n = 1 or 2) based in the insight that MgH(2) can bind with the non-localized hydrogen H(+δ) of the ethyl cation (C(2)H(5)(+)). In an overview, QTAIM calculations were applied to evaluate the molecular topography, charge density, as well as to interpret the shifted frequencies either to red or blue caused by the formation of the hydrogen bonds and dihydrogen bonds.

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Section: à3mentioning

confidence: 61%

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Oliveira

2013

Phys. Chem. Chem. Phys.

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show abstract

“…From the equations of Schrodinger and Schwinger [75], an elegant set of equations rule an intrinsic QTAIM protocol through the connection between electronic cooperativity and the momentum of open systems with macroscopic chemical properties [76]. Nowadays, the QTAIM applicability reaches beyond the pure theoretical context, as reported by Abramov [77], Matta and Arabi [78], and others [79,80]. One of them is the spectroscopic nature of the harmonic vibrational modes previously discussed herein.…”

Section: Qtaim Modeling: Atomic Radii Charge Density Concentration Vi...mentioning

confidence: 86%

Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?

Oliveira

2012

Computational and Theoretical Chemistry

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DNA Binding and Antioxidant Activities of Novel Synthesized Fe(III), Ni(II) and Cu(II) Complexes Derived from Monodentate V-Shaped Schiff Bases

Ramadan,

Naeem,

Aboelhasan

et al. 2024

J Trans Met Compl

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Hydrogen Bonds and Stacking Interactions on the DNA Structure: A Topological View of Quantum Computing

Cited by 3 publications

References 31 publications

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?

DNA Binding and Antioxidant Activities of Novel Synthesized Fe(III), Ni(II) and Cu(II) Complexes Derived from Monodentate V-Shaped Schiff Bases

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Hydrogen Bonds and Stacking Interactions on the DNA Structure: A Topological View of Quantum Computing

Cited by 3 publications

References 31 publications

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H−δ⋯H+δdihydrogen bonds

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H−δ⋯H+δdihydrogen bonds

Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?

DNA Binding and Antioxidant Activities of Novel Synthesized Fe(III), Ni(II) and Cu(II) Complexes Derived from Monodentate V-Shaped Schiff Bases

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Product

Resources

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Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds