ArticleJournal of computational chemistry2026
A Theoretical Investigation on the Hydrogen Bond Based on the GLED Method of Bonding Analysis.
Article in Journal of computational chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- On the Dynamics of Noncovalent Interactions Modulating Passive Diffusion of Cisplatin Across a Human Breast Cancer Cell Membrane: An amIGM + GLED View.ChemPlusChem · 2026Article
- Thiol-Michael Addition to a Quinolin-2-One-Isoxazole Dye in Cationic CTABr Micellar Media: Insights From Experiments and Theory.ChemistryOpen · 2026Article
- Direct Evidence for a Carbon-Carbon One-Electron σ-Bond, or a Weak Carbon-Carbon Interaction?ChemistryOpen · 2026Article
- A Density Functional Theory-Based Investigation of a pH- and Redox-Driven Tristable [2]Rotaxane in CHChemistryOpen · 2026Article
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Authors and funding
4 authors.
Funding
Abstract
We propose here a description and classification of the hydrogen bond (HB) that is based on the Graphic representation of the Local electron Energy Density H(r) (GLED). A peculiar aspect of the GLED method, proposed by us in a recent study [Journal of Chemical Physics 163 (2025): 034107], is that the major character of the bond (covalent or noncovalent) can be inferred simply by the visual inspection of the plotted H(r), particularly the 3D H(r) = 0 isosurface. The analysis of the hydrogen-bonded complexes unraveled, in particular, that their bonding character is strictly related to their dissociation energy (DE), so that the GLED assignment can be used to estimate the strength of the interaction. We also found that increasing values of DE mirror, in particular, an increased degree of covalency of the interaction. We could thus propose a classification of the HB that is based on the combined use of bonding character and stability. The HB was, in particular, assigned as weak (0.5-4.5 kcal mol
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