Mononuclear gallium (III) complexes based on salicylaldoximes: Theoretical study of structures, topological and NBO analysis of hydrogen bonding interactions involving O–H···O bonds
The intramolecular O–H···O resonance-assisted hydrogen bonds in crystal structures of mononuclear gallium (III) complexes with salicylaldoximes are investigated. The molecular structures of these compounds were taken from X-ray crystal structures and further used to perform theoretical calculations...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Elsevier
2016-09-01
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| Series: | Arabian Journal of Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1878535211001213 |
| Summary: | The intramolecular O–H···O resonance-assisted hydrogen bonds in crystal structures of mononuclear gallium (III) complexes with salicylaldoximes are investigated. The molecular structures of these compounds were taken from X-ray crystal structures and further used to perform theoretical calculations at B3LYP/6-311G(d, p) level. The geometrical parameters of O–H···O intramolecular H-bonds were analyzed. The natural bond orbital theory (NBO) and the atoms in molecules theory (AIM) were also applied to get a more precise insight into the nature of such H-bond interactions. The bond critical points and the ring critical points were determined and their characteristics were also analyzed. |
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| ISSN: | 1878-5352 |