Molecular structural identification of Cu(II) ion in Diaquamalonatozinc(II): Anisotropic behavior with low hyperfine coupling constant

Single crystal EPR studies on Cu(II) doped Diaquamalonatozinc(II) are carried out at room temperature to identify the local structure of the host ion. Angular variation of copper hyperfine lines in the three orthogonal planes shows the presence of a single site in an interstitial position and the location has been identified. The spin-Hamiltonian parameters calculated from the spectra are: g11 = 2.077, g22 = 2.087, g33 = 2.442; A11 = 1.83, A22 = 2.88; A33 = 14.74 mT. A slightly lower parallel value noticed for copper nucleus has been explained by considering a small admixture of ground state with the excited state. The optical, infra-red and EPR data have been collaborated to obtain various admixture and molecular orbital coefficients.