Article ID Journal Published Year Pages File Type
5142503 Arabian Journal of Chemistry 2016 12 Pages PDF
Abstract
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.
Related Topics
Physical Sciences and Engineering Chemistry Chemistry (General)
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