Towards an unified hydrogen-bond theory

Gilli, Gastone; Gilli, Paola

doi:10.1016/s0022-2860(00)00454-3

Cited by 644 publications

(579 citation statements)

References 61 publications

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“…The integrated source contributions from the H atoms supports the Gilli characterization scheme [14,36,37,40]. This can be explained by the fact that a classification of HBs, according to Gatti's work [37] is generally based on systems containing O-atoms.…”

Section: The Source Function In H-bonded Systemssupporting

confidence: 61%

Electronic properties of two adjacent intramolecular hydrogen bonds and their effects to the molecular charge distribution: Experimental synchrotron microcrystal and DFT computational study

2012

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The experimental crystal structure and corresponding theoretical electron density determination of 2-hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-ene carboxy amide is reported with special focus on two adjacent intramolecular hydrogen bonds (O-H...O and N-H...O).The possible tautomeric forms are studied and their theoretical populations in the gas phase were determined. Additionally, theoretical models which refer to the title compound were

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Section: The Source Function In H-bonded Systemssupporting

confidence: 61%

Electronic properties of two adjacent intramolecular hydrogen bonds and their effects to the molecular charge distribution: Experimental synchrotron microcrystal and DFT computational study

2012

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“…399 This topic has been largely investigated in the last two decades, the water dimer being probably the most intensively studied hydrogen bonded system. 344 Among the standard density functionals frequently used in periodic calculations, B3LYP and BLYP have been shown to slightly underestimate the binding energy and the R O-O distance, while both slighthly overestimate the O-H stretching frequency shift in an H-donor OH, compared to MP2 and experimental data.…”

Section: Dft Based Methodsmentioning

confidence: 99%

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

et al. 2013

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“…1). These interactions, closing six-membered rings, can be formally classified as charge-assisted ones [33,34]. The original reason of the temperature X-ray studies (293 and 150 K) was related to the comparative determination of atom positions within N7-H7…O1 hydrogen bridges.…”

Section: Intramolecular Hydrogen Bondmentioning

confidence: 99%

Temperature-dependent polymorphism of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide: experimental and theoretical studies on intermolecular interactions in the crystal state

et al. 2014

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X-ray analysis of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide reveals the temperature-dependent polymorphism associated with the crystallographic symmetry conversion. The observed crystal structure transformation corresponds to a symmetry reduction from I4 1 /a (I) to P4 3 (II) space groups. The phase transition mainly concerns the subtle but clearly noticeable reorganization of molecules in the crystal space, with the structure of individual molecules left almost unchanged. The Hirshfeld surface analysis shows that various intermolecular contacts play an important role in the crystal packing, revealing graphically the differences in spatial arrangements of the molecules in both polymorphs. The N-oxide oxygen atom acts as a formally negatively charged hydrogen bonding acceptor in intramolecular hydrogen bond of N-H…O -type. The combined crystallographic and theoretical DFT methods demonstrate that the observed intramolecular N-oxide N-H…O hydrogen bond should be classified as a very strong charge-assisted and closed-shell non-covalent interaction.

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Towards an unified hydrogen-bond theory

Cited by 644 publications

References 61 publications

Electronic properties of two adjacent intramolecular hydrogen bonds and their effects to the molecular charge distribution: Experimental synchrotron microcrystal and DFT computational study

Electronic properties of two adjacent intramolecular hydrogen bonds and their effects to the molecular charge distribution: Experimental synchrotron microcrystal and DFT computational study

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

Temperature-dependent polymorphism of N-(4-fluorophenyl)-1,5-dimethyl-1H-imidazole-4-carboxamide 3-oxide: experimental and theoretical studies on intermolecular interactions in the crystal state

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