Hydrogen bond types which do not fit accepted definitions

Grabowski, Sławomir J.

doi:10.1039/d4cc01769b

Chem. Commun.

2024

DOI: 10.1039/d4cc01769b

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Hydrogen bond types which do not fit accepted definitions

Sławomir J. Grabowski

Abstract: There are various interactions which are hardly fited or even are not fited to the current accepted definitions of the hydrogen bond. However they possess characteristics of this interaction. It...

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Cited by 4 publications

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Theoretical Description of Hydride‐hydride Interactions in Selected Hydrogen Storage Materials

Ptaszek,

Sagan,

Filas

et al. 2024

ChemPhysChem

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The high content of hydride‐hydride contacts Hδ−···δ−H in hydrogen storage materials appears to be relevant for hydrogen formation. At present time there is no consensus whether these contacts are attractive or repulsive. Accordingly, the main goal of this article is to shed light on physical factors which constitute homopolar hydride‐hydride interactions Hδ−···δ−H in selected transition metal complexes i.e. HCoL4, L = CO,PPh3,PH3. In order to achieve this goal, the charge and energy decomposition ETS‐NOCV approach along with the Interacting Quantum Atoms (IQA) and reduced density gradient (NCI) are applied for the bonded adducts L4CoH···HCoL4. Based on DFT and correlated methods it has been shown, that hydride‐hydride interactions might be attractive and even far stronger than classical hydrogen bonds. The stability of the adducts is increased by phosphine ligand installation: overall Hδ−···δ−H bonding energy changes in the order: CO << PPh3 ~ PH3. It has been revealed that depending on monomer’s conformations Hδ−···δ−H bonds are dominated by charge delocalization or London dispersion forces and the electrostatic term is also relevant. It is finally determined by IQA energy decomposition, that diatomic hydride‐hydride interaction CoH···HCo is chameleon‐like, namely, it is attractive in CO4CoH···HCoCO4, whereas the repulsion is unveiled in (CO)3(PPh3)CoH···HCo(CO)3(PPh3).

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Theoretical Description of Hydride‐hydride Interactions in Selected Hydrogen Storage Materials

Ptaszek,

Sagan,

Filas

et al. 2024

ChemPhysChem

View full text Add to dashboard Cite

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Insights into the adsorption of emerging organic contaminant by low-cost readily separable modified jute fiber

El-kelany,

Radwan,

Abdel-Monem

2024

Environ Sci Pollut Res

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On the similar spectral manifestations of protonic and hydridic hydrogen bonds despite their different origin

Lamanec,

Civiš,

Hobza

2024

Commun Chem

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Hydrogen bond types which do not fit accepted definitions

Abstract: There are various interactions which are hardly fited or even are not fited to the current accepted definitions of the hydrogen bond. However they possess characteristics of this interaction. It...

Cited by 4 publications

References 123 publications

Theoretical Description of Hydride‐hydride Interactions in Selected Hydrogen Storage Materials

Theoretical Description of Hydride‐hydride Interactions in Selected Hydrogen Storage Materials

Insights into the adsorption of emerging organic contaminant by low-cost readily separable modified jute fiber

On the similar spectral manifestations of protonic and hydridic hydrogen bonds despite their different origin

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