New complexes of Cu(II) with dipicolinate and pyridyl-based ligands: An experimental and DFT approach

Author(s)

Luzardo, Florencia ; Alvarez, Natalia ; Kremer, Carlos ; de Camargo, Andrea S. S. ; Gancheff, Jorge S.

• Document type: Journal article
• Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; v. 183, p. 45-52, AUG 5 2017.
• Web of Science Citations: 1

Abstract

The three novel mononuclear copper(II) complexes with dipicolinate and pyridyl-based ligands {[}Cu(dipic)(L)(OH2)] (L = 4-picoline, vinylpyridine, 4-styrylpyridine; dipic(2-) = dipicolinate) were afforded and structurally characterized. X-ray diffraction studies accounted for slight distorted square-pyramidal structures in which the dianion dipic(2-) acts as a tridentate ligand in a mer-fashion, the N-donor species occupy an in-plane position, and a water molecule was detected apically coordinated. To assess the effect of the nature of the pyridyl-substituent (para position) on electronic properties, other complexes were also synthesized: ICu(diPic)(PY)(OH2)], {[}[Cu(dipic)(OH2))(2)(mu-PYz)] and {[}[Cu(diPic)(OH2)](mu-PYPY)(Cu(diPic)]] (py = pyridine, pyz = pyrazine, pypy = (E)-1,2-bis(pyridine-4-yl)ethane). Absorptive behavior in the IJV-VIS region was studied in solution and in the solid state (reflectance measurements). Additionally, geometry and population analyses were conducted by means of DFT calculations. Electronic UV-VIS spectra were simulated for both dinuclear complexes in the framework of the TD-DFT methodology to assign the origin of the absorption bands. (C) 2017 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 13/07793-6 - CEPIV - Center for Teaching, Research and Innovation in Glass
• Grantee: Edgar Dutra Zanotto
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC