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

• Published in: Journal of coordination chemistry Vol. 69; no. 1; p. 81
• Main Authors: Sobola, A.O, Watkins, G.M, Van Brecht, B, Adejoro, I.A
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis Ltd 02.01.2016
• Subjects: Crystal structure; X-rays
• ISSN: 0095-8972; 1029-0389
• DOI: 10.1080/00958972.2015.1110853

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.