ArticleMolecules (Basel, Switzerland)2022
Dihydrogen Bonding-Seen through the Eyes of Vibrational Spectroscopy.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Assessing Fluoroacetate Defluorination Potential across Diverse Enzymes Using Quantum Chemistry.The journal of physical chemistry. B · 2026Article
- Orbital Interactions in Hydrogen Bonds: A Perspective From the Chemical Bond Overlap Model.Journal of computational chemistry · 2025Article
- Quantum Chemical Studies on the Prototropic and Acid/Base Equilibria for 2-Aminopyrrole in Vacuo-Role of CH Tautomers in the Design of Strong Brønsted Imino N-Bases.Molecules (Basel, Switzerland) · 2025Article
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4 authors.
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Abstract
In this work, we analyzed five groups of different dihydrogen bonding interactions and hydrogen clusters with an H3+ kernel utilizing the local vibrational mode theory, developed by our group, complemented with the Quantum Theory of Atoms-in-Molecules analysis to assess the strength and nature of the dihydrogen bonds in these systems. We could show that the intrinsic strength of the dihydrogen bonds investigated is primarily related to the protonic bond as opposed to the hydridic bond; thus, this should be the region of focus when designing dihydrogen bonded complexes with a particular strength. We could also show that the popular discussion of the blue/red shifts of dihydrogen bonding based on the normal mode frequencies is hampered from mode-mode coupling and that a blue/red shift discussion based on local mode frequencies is more meaningful. Based on the bond analysis of the H3+(H2)n systems, we conclude that the bond strength in these crystal-like structures makes them interesting for potential hydrogen storage applications.
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