Electronic properties and metal-ligand bonding situation in Eu(III) complexes containing tris(pyrazolyl)borate and phenantroline ligands

Author(s)

Parreira, Renato L. T. ; Nassar, Eduardo J. ; da Silva, Eder H. ; Rocha, Lucas A. ; Bergamo, Pedro A. de S. ; Ferreira, Camila M. A. ; Kar, Tapas ; Fonseca, David E. P. ; Coimbra, Daniel F. ; Caramori, Giovanni F.

• Document type: Journal article
• Source: Journal of Luminescence; v. 182, p. 137-145, FEB 2017.
• Web of Science Citations: 4

Abstract

In this paper we report the preparation, characterization (infrared absorption spectroscopy, photoluminescence, and thermogravimetric analysis), and DFT based electronic structure calculations (GKSEDA), used to shed light into the metal-ligand bonding situation, of a set of Eu3+ complexes containing tris-(pyrazolyl)borate ``scorpionate{''} (Tp) and phenantroline (phen) as ligands in different proportions. The Infrared results point out that the complexes {[}Eu(phen)(Tp)(3)] (Eu/phen/Tp molar ratio 1:1:3) is not obtained, suggesting that Tp ligand displaces phen ligand leading to the formation of {[}Eu(Tp)(3)] (molar ratio 1:3). Photoluminescence results, including emission and excitation spectra give support to the vibrational spectra interpretation, confirming that three ligands Tp displace the ligand phen, to form {[}Eu (Tp)(3)]. GKS-EDA results show that Eu3+-Tp interactions are much more stabilizing than Eu3+-phen interactions, in agreement with the experimental evidences that the third Tp remove phen from the Eu3+ coordination environment. (C) 2016 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 11/07623-8 - The use of quantum-mechanical methods to study the bonds and chemical interactions in self-organizing systems with applications in catalysis, medicinal chemistry, electrochromism, energy storage and conversion
• Grantee: Renato Luis Tame Parreira
• Support Opportunities: Research Grants - Young Investigators Grants