Topic
Hydrogen bond
About: Hydrogen bond is a research topic. Over the lifetime, 57701 publications have been published within this topic receiving 1306326 citations.
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198 citations
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TL;DR: This work provides the first direct evidence that methanol dissociates on oxygen vacancies via O-H bond scission rather than C-O scission, and for CH3OH coverages lower than the oxygen vacancy concentration, stationary methoxy-hydroxyl pairs form.
Abstract: We investigated methanol adsorption and dissociation on bridge-bonded oxygen vacancies of the TiO2(110)-(1×1) surface using in situ scanning tunneling microscopy. We provide the first direct evidence that methanol dissociates on oxygen vacancies via O−H bond scission rather than C−O scission. For CH3OH coverages lower than the oxygen vacancy concentration, stationary methoxy−hydroxyl pairs form. At CH3OH coverages close to the oxygen vacancy concentration undissociated mobile CH3OH interacts with methoxy−hydroxyl pairs and facilitates the movement of hydroxyl away from the methoxy group.
198 citations
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TL;DR: First-principles molecular dynamics calculations performed in a fully converged basis set are used to reveal new details about the mechanism of the anomalous proton-transport process in water, a fundamental question dating back over 200 years.
Abstract: First-principles molecular dynamics calculations performed in a fully converged basis set are used to reveal new details about the mechanism of the anomalous proton-transport process in water, a fundamental question dating back over 200 years By separating actual structural diffusion from simple rattling events, wherein a proton shuttles forth and back in a hydrogen bond, it is found that the former are driven by a concerted mechanism in which hydronium begins to accept a hydrogen bond from a donor water molecule while the proton-receiving water molecule simultaneously loses one of its acceptor hydrogen bonds The kinetics of the process are found to be in good agreement with recent experiments
198 citations
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TL;DR: Density functional calculations for full structures of dimers of Cu(II) complexes linked via O-H...O hydrogen bonds provide exchange-coupling constants that are in excellent agreement with experimentally reported values.
Abstract: Density functional calculations for full structures of dimers of Cu(II) complexes linked via O-H...O hydrogen bonds provide exchange-coupling constants that are in excellent agreement with experimentally reported values. Magneto-structural correlations between the exchange-coupling constant and the O...O distance or the separation between the coordination planes of the two monomers are analyzed. The calculations support the orbital models usually employed in qualitative interpretations of magneto-structural correlations, showing excellent correlations between the calculated coupling constants and the square of the orbital gap or of the overlap between the two magnetic orbitals. The orbital gap responsible for the antiferromagnetic coupling is seen to result from direct through-space overlap between the oxygen atoms of the two monomers, whereas the hydrogen bonds play an essentially structural role by holding these oxygen atoms in close proximity.
198 citations
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TL;DR: In this paper, a thorough analysis has been performed on the effects of varying the angle at the donor hydrogen in hydrogen bonds using database studies and ab initio intermolecular interaction energy calculations.
Abstract: A thorough analysis has been performed on the effects of varying the angle at the donor hydrogen in hydrogen bonds using database studies and ab initio intermolecular interaction energy calculations. Non-activated C–H⋯acceptor interactions are seen to have a weak energy dependence on the D–H⋯A angle, but for all of the conventional hydrogen-bonds studied the D–H⋯A angle has a range of 40–65° within an energy penalty of RT (2.5 kJ mol−1). Interactions with D–H⋯A angle in the range 120–140° are seen to have substantially reduced stabilisation energies and angles below 120° are generally unlikely to correspond to significant interactions.
198 citations