INFLUENCE OF THE SOLVENT IN THE ELECTRONIC SPECTRA OF AZABIPYRIDINE MACROCYCLES OF ZINC(II) AND NICKEL(II)

• Published in: Journal of coordination chemistry Vol. 54; no. 3-4; pp. 193 - 214
• Main Authors: Estiu, G., Canales, J., Ramirez, J., Costamagna, J.
• Format: Journal Article
• Language: English
• Published: Taylor & Francis Group 01-11-2001
• Subjects: Bis-azabipyridine macrocycles; Electronic spectroscopy; Quantum chemical calculations
• ISSN: 0095-8972; 1029-0389
• DOI: 10.1080/00958970108022635

The influence of the media on structural characteristics of bis-azabipyridil macrocyclic ligands and their Zn and Ni complexes is analyzed by means of quantum chemical calculations applied to the interpretation of UV-visible spectra. Metallic and metal-free species are considered as case studies, focusing on the influence of both coordinating and non-coordinating effects of the solvents on the structural and electronic characteristics of the systems.
Whereas cationic structures are necessary to model a protic environment, isolated molecules are not capable of rendering a good description in a non-polar environment, where inter-molecular interactions are to be considered.