Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other 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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-07-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/25/14/3294 |
| _version_ | 1797561881048645632 |
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| author | Sławomir J. Grabowski |
| author_facet | Sławomir J. Grabowski |
| author_sort | Sławomir J. Grabowski |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T18:20:51Z |
| format | Article |
| id | doaj.art-6e2eac5320a8430f866b058018cfaf46 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T18:20:51Z |
| publishDate | 2020-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-6e2eac5320a8430f866b058018cfaf462023-11-20T07:20:59ZengMDPI AGMolecules1420-30492020-07-012514329410.3390/molecules25143294Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other InteractionsSławomir J. Grabowski0Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, and Donostia International Physics Center (DIPC), P.K. 1072, 20080 San Sebastian, SpainThe 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.https://www.mdpi.com/1420-3049/25/14/3294hydrogen bondσ-hole bondπ-hole bondmolecular hydrogendihydrogen stretching mode |
| spellingShingle | Sławomir J. Grabowski Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions Molecules hydrogen bond σ-hole bond π-hole bond molecular hydrogen dihydrogen stretching mode |
| title | Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions |
| title_full | Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions |
| title_fullStr | Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions |
| title_full_unstemmed | Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions |
| title_short | Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions |
| title_sort | molecular hydrogen as a lewis base in hydrogen bonds and other interactions |
| topic | hydrogen bond σ-hole bond π-hole bond molecular hydrogen dihydrogen stretching mode |
| url | https://www.mdpi.com/1420-3049/25/14/3294 |
| work_keys_str_mv | AT sławomirjgrabowski molecularhydrogenasalewisbaseinhydrogenbondsandotherinteractions |