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Hydrogen Bonds: Stickiness of the Hydrogen Bond (Ann. Phys. 9/2018)
(Wiley VCH Verlag, 2018-09)
The dielectric response of bulk water follows laws of continuum electrostatics,a scheme often extrapolated without justification to treat confined interfacialwater, where the Debye polarization ansatz breaks down and ...
NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
(American Chemical Society, 2018-06)
NMRspectroscopy is one of the most useful methods for detection andcharacterization of hydrogen bond (H-bond) interactions in biological systems.For H-bonds X-H⋯Y, where X and Y are O or N, it is generally believed that ...
Carbonyl stretch of CH…O hydrogen-bonded methyl acetate in supercritical trifluoromethane
(American Institute of Physics, 2020-08-24)
Infrared spectroscopy in the gas phase was used to study the formation reaction of the CH⋯O hydrogen bonding complex involving the CH group of trifluoromethane, as a hydrogen donor, and the carbonyl group of methyl acetate, ...
Monte Carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
(American Chemical Society, 2014-08)
A theoretical study of magnetic properties of hydrogen peroxide in water has been carried out by means of Monte Carlo simulation and quantum mechanics calculations. The solvent effects were evaluated in supermolecular ...
NMR spin–spin coupling constants in hydrogen-bonded glycine clusters
(John Wiley & Sons Inc, 2018-08)
The influence of the hydrogen bond formation on the NMR spin–spin coupling constants (SSCC), including the Fermi contact (FC), the diamagnetic spin-orbit, the paramagnetic spin-orbit, and the spin dipole term, has been ...
NMR Spectroscopic Parameters of Molecular Systems with Strong Hydrogen Bonds
(American Chemical Society, 2010-07)
A series of closed H-bonded molecules that have (or not) delocalized bonds were studied. The dependence of both NMR spectroscopic parameters σ and J-couplings, and also the energy stability of such molecules with H-bond ...
Understanding the nature of bonding interactions in the carbonic acid dimers
(Springer, 2019-01)
Carbonic acid dimer, (CA)2, (H2CO3)2, helps to explain the existence of this acid as a stable species, different to a simple sum between carbon dioxide and water. Five distinct, well characterized types of intermolecular ...
Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
(American Chemical Society, 2014-07)
A theoretical study of magnetic properties of hydrogen peroxide in water has been carried out by means of Monte Carlo simulation and quantum mechanics calculations. The solvent effects were evaluated in supermolecular ...
Strength and nature of hydrogen bonding interactions in mono- and di-hydrated formamide complexes
(American Chemical Society, 2011-04)
In this work, mono- and di-hydrated complexes of the formamide were studied. The calculations were performed at the MP2/6-311++G(d,p) level of approximation. The atoms in molecules theory (AIM), based on the topological ...
The crucial role of H-bonding in the mechanisms of reactions with diamines in aprotic solvents
(Research Trends, 2011-07)
In the widely reported mechanistic studies of Aromatic Nucleophilic Substitutions (ANS) most of the discussions are centered in the nature of the halo-nitro-aromatic substrates, the basicity of the nucleophile and the ...