| Autor: |
YANKOVA, R., GENIEVA, S., DIMOV, M., NIKOLOVA, M. |
| Předmět: |
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| Zdroj: |
Oxidation Communications; 2021, Vol. 44 Issue 1, p1-12, 12p |
| Abstrakt: |
The intra- and intermolecular interactions in aluminium selenite hexahydrate were investigated using the quantum theory atoms in molecules, reduced density gradient analysis and Hirshfeld surface analysis. It was found that the structure was stabilised by six complex bonds, Al···(O-Se) and six Al···(OH2) complex bonds with energy -192.97 and -65.77 kJ/mol, respectively. A detailed analysis of the intermolecular interactions via Hirshfeld surface analysis and fingerprint plots revealed that the Al2(SeO3)3·6H2O is stabilised mainly by formation of O-H···O hydrogen bonds. The most favoured contacts expressed by enrichment ratio (Er) value of 1.36 are O···H, followed by Se···O (Er = 1.17). It was established that 52.85% of the total surface is generated by O atoms, 41.75% is related to the H atoms, while the Se atoms complement the compound surface with contributions of 5.4%. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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