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Article

Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions

1
Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, and Donostia International Physics Center (DIPC), P.K. 1072, 20080 San Sebastian, Spain
2
IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain
Academic Editor: Wiktor Zierkiewicz
Molecules 2020, 25(14), 3294; https://doi.org/10.3390/molecules25143294
Received: 25 June 2020 / Revised: 14 July 2020 / Accepted: 17 July 2020 / Published: 20 July 2020
(This article belongs to the Special Issue Spectroscopic Aspects of Noncovalent Interactions)
The second-order Møller–Plesset perturbation theory calculations with the aug-cc-pVTZ basis set were performed for complexes of molecular hydrogen. These complexes are connected by various types of interactions, the hydrogen bonds and halogen bonds are most often represented in the sample of species analysed; most interactions can be classified as σ-hole and π-hole bonds. Different theoretical approaches were applied to describe these interactions: Quantum Theory of ‘Atoms in Molecules’, Natural Bond Orbital method, or the decomposition of the energy of interaction. The energetic, geometrical, and topological parameters are analysed and spectroscopic properties are discussed. The stretching frequency of the H-H bond of molecular hydrogen involved in intermolecular interactions is considered as a parameter expressing the strength of interaction. View Full-Text
Keywords: hydrogen bond; σ-hole bond; π-hole bond; molecular hydrogen; dihydrogen stretching mode hydrogen bond; σ-hole bond; π-hole bond; molecular hydrogen; dihydrogen stretching mode
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MDPI and ACS Style

Grabowski, S.J. Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions. Molecules 2020, 25, 3294. https://doi.org/10.3390/molecules25143294

AMA Style

Grabowski SJ. Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions. Molecules. 2020; 25(14):3294. https://doi.org/10.3390/molecules25143294

Chicago/Turabian Style

Grabowski, Sławomir J. 2020. "Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions" Molecules 25, no. 14: 3294. https://doi.org/10.3390/molecules25143294

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