Mononuclear gallium (III) complexes based on salicylaldoximes: Theoretical study of structures, topological and NBO analysis of hydrogen bonding interactions involving O–H···O bonds

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.

Keywords

• Intramolecular hydrogen bond
• The Bader theory
• NBO
• Vibrational frequency
• Salicylaldoxime