2001
DOI: 10.1021/jp011819h
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Ab Initio Calculations on Conventional and Unconventional Hydrogen BondsStudy of the Hydrogen Bond Strength

Abstract: Different measures of H-bond strength based on X-H proton donating bond properties and on parameters of H‚‚‚Y distance (Y-proton acceptor within X-H‚‚‚Y H bridges) are investigated. Correlations between such measures and H-bond energy are studied. The parameters of H-bonds are taken from geometry of simple complexes optimized within HF/6-311++G** and MP2/6-311++G** levels of theory. The Bader theory of atoms in molecules is also applied for an estimation of electronic densities at bond critical points and Lapl… Show more

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Cited by 421 publications
(362 citation statements)
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“…The reinforcement of the H bond is due to the strong polarization induced by the interaction with the metallic substrate in the donor molecule. We thus confirm the importance of cooperative effects on the water adsorption on metallic substrates, in agreement with the recent findings 11,13,44 for water adsorption on Ag, Cu, and Pt substrates.…”
Section: Discussionsupporting
confidence: 92%
“…The reinforcement of the H bond is due to the strong polarization induced by the interaction with the metallic substrate in the donor molecule. We thus confirm the importance of cooperative effects on the water adsorption on metallic substrates, in agreement with the recent findings 11,13,44 for water adsorption on Ag, Cu, and Pt substrates.…”
Section: Discussionsupporting
confidence: 92%
“…One-dimensional histograms of only HB angles (Figure 7a and 7b We thus correlated QTAIM 94 -derived HB energies with HB distance and angle and found a strong inverse-power correlation (R 2 =0.99) with distance but only limited correlation with angle arising from the previously described angle-distance relationship (see Figure 7 and Supporting Information Table S8), consistent with previous HB characterization studies 56,[98][99][100][101] .…”
Section: C Intermolecular Interaction Analysissupporting
confidence: 87%
“…The most common approach for the investigation of the energetics of intramolecular H bonds is usually based on analysis performed by ab initio methods [319][320][321][322]. Generally, the strength of the hydrogen bond is calculated as the difference between the enthalpies of the structures with and without this bond.…”
Section: Calculation Of Hydrogen Bonds Characteristicsmentioning
confidence: 99%