Theoretical and Experimental EPR and Optical Studies of [Cu(1-Meim)4(H2O)]·2Cl·H2O Single Crystals

Abstract

[Cu(1-meim)<inf>4</inf>(H<inf>2</inf>O)]·2Cl·H<inf>2</inf>O (1-meim: 1-methylimidazole) complex has been investigated by EPR and UV techniques. EPR spectra of [Cu(1-meim)<inf>4</inf>(H<inf>2</inf>O)]·2Cl·H<inf>2</inf>O single crystal have been studied at room temperature. The spin Hamiltonian parameters (g and hyperfine (A) values) have been calculated. The results indicate the rhombic symmetry around the paramagnetic Cu2+ center. The perturbation approach has been applied to spin Hamiltonian to calculate the g and A values theoretically. Crystal field parameters were also obtained both experimentally and theoretically. Using both types of spectroscopic techniques the molecular bonding coefficients were calculated. The consistency of results with some other studies was reached. © 2016 AIP Publishing LLC.