Synthesis, crystal structure, spectroscopic, magnetic, theoretical, and microbiological studies of a nickel(II) complex of l -tyrosine and imidazole, [Ni(Im)2(l -tyr)2]•4H2O

Abstract

The [Ni(Im)2(l-tyr)2]•4H2O (1) complex was obtained in crystalline form as a product of interaction of l-tyrosine sodium salt, imidazole, and NiSO4. The X-ray structure was determined, and the spectral (IR, FIR, NIR-vis-UV, HF EPR) and magnetic properties were studied. The Ni2+ ion is hexacoordinated by the N and O atoms from two l-tyrosine molecules and by two N atoms of imidazole, resulting in a slightly distorted octahedral [NiN2N 2′O2] geometry with a tetragonality parameter T = 0.995. The bands observed in the electronic spectra were ascribed to the six spin-allowed electronic transitions 3B1g → 3Eg and 3B2g, 3B 1g → 3A2g and 3Eg, and 3B1g → 3A2g and 3Eg. The spin Hamiltonian parameters g, D, and E, which were determined from high-field HF EPR spectra, excellently reproduced the magnetic properties of the complex. Calculation of the zero-field splitting in the S = 1 state of nickel(II) using DFT and UHF was attempted. The biological activity of the complexes has been tested for antifungal and antibacterial effects against Aspergillus flavus, Fusarium solani, Penicillium verrucosu, Bacillus subtilis, Serratia marcescens, Pseudomonas fluorescens, and Escherichia coli. © 2011 American Chemical Society.