Dihydrogen Bonding in Molecular Interactions
Summary
Dihydrogen bonding describes the interaction between a protic hydrogen atom (δ+H) and a hydridic hydrogen atom (δ–H) within or between molecules. Unlike conventional hydrogen bonds, which involve proton donors and electronegative acceptors, dihydrogen bonds arise from H–H contacts and encompass a spectrum of strengths and geometries. These non-covalent interactions have been identified in organometallic complexes, hydrogen storage materials and biological systems, where they influence conformational preference, crystal packing and catalytic pathways. Advances in spectroscopic and computational techniques now allow direct characterisation of Hδ+⋯Hδ– distances, electron-density distributions and charge-transfer contributions. The global significance of dihydrogen bonding spans energy storage—by stabilising metal borohydride frameworks—to drug design, where subtle H⋯H contacts modulate ligand binding. Increasingly, control over dihydrogen interactions is exploited to engineer novel materials with tailored mechanical, optical and reactive properties.
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Dihydrogen Bonding in Molecular Interactions publication trend
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Technical terms
Dihydrogen bond: A non-covalent interaction between a protonic hydrogen atom (δ+) and a hydridic hydrogen atom (δ–) within or between molecules.
Quantum theory of atoms in molecules (QTAIM): A framework analysing electron density topology to characterise bond critical points and interaction strength.
Natural bond orbital (NBO): A method identifying donor–acceptor interactions by partitioning electron density into chemically intuitive orbitals.
Interacting quantum atoms (IQA): An energy-decomposition scheme that partitions total molecular energy into intra- and interatomic contributions.
Extended Transition State–Natural Orbital for Chemical Valence (ETS-NOCV): A computational approach that combines energy decomposition with natural orbitals to quantify charge-transfer channels in interactions.
Infrared photodissociation (IRPD): A spectroscopic technique in which mass-selected ions are irradiated with IR light to probe non-covalent bonding via fragmentation patterns.
References
- Non-Covalent Interactions in Hydrogen Storage Materials LiN(CH3)2BH3 and KN(CH3)2BH3. Crystals (2016).
- IR spectrum of SiH 3 OH 2 + SiH 4 : cationic OH⋯HSi dihydrogen bond versus charge-inverted SiH⋯Si hydrogen bond. Physical Chemistry Chemical Physics (2024).
- Theoretical Investigation of Intermolecular Dihydrogen Bonds in C2H2···HM and C2H4···HM (M = Li, Na and K) Complexes: A DFT and ab initio Study. Asian Journal of Chemistry (2021).
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