Synthesis, structure, and theoretical studies of bis(five-coordinate) μ–O–[CuL₂]₂: predicting distortion toward trigonality

Abstract

An oxo-bridged binuclear Cu(II) complex, [CuL₂]₂, has been synthesized and characterized by microanalysis, spectra (infrared and electronic), and X-ray diffraction crystallography. The theoretical properties of the complex were studied using the semi-empirical PM3 method. The optimized geometries, dipole moment, thermodynamic parameters, and vibrational frequencies were investigated. The crystal structure revealed that each Cu(II) was five-coordinate with a distorted square pyramidal geometry (τ = 0.324 and 0.307). The two units of the complex were bridged by phenolic oxygens to give a binuclear Cu(II) complex with the average bridging angle and Cu⋯Cu distance being 98.49° and 3.413 Å, respectively. Theoretical studies revealed that the geometric parameters are in agreement with the experimental data. The compound was stable and has good non-linear optical properties.

Keywords:

• Bridging ligands
• trigonality
• metal complexes
• semi-empirical calculations
• non-linear properties

Acknowledgments

One of the authors, Dr Sobola A.O. is grateful to Rhodes University, South Africa, for providing facilities for this study.

Disclosure statement

No potential conflict of interest was reported by the authors.