Computational EPR and Optical Spectral Investigation of VO(II) Ion Doped in Aqualithiumaquabis (Malonato) Zincate Lattice

Electron Paramagnetic Resonance studies are carried out at room temperature on single crystals of aqualithiumaquabis (malonato) zincate doped with VO(II) using X-band frequencies. Rotations in three mutually orthogonal planes indicate three chemically inequivalent sites, with intensities ratios of 1:2:9. However, only one site, with the highest intensity, could be followed during crystal rotations. The calculated spin Hamiltonian parameters are: gxx=1.976; gyy=1.973; gzz=1.933; Axx= 7.01 mT; Ayy= 6.77 mT; Azz= 18.01 mT. The impurity has entered the lattice in an interstitial position. The analysis of the powder spectrum also reveals the presence of only one site. Admixture coefficients, Fermi contact and dipolar interaction terms have also been evaluated. IR, UV-Visible and powder XRD data of the doped complex confirm the structure and symmetry of the host lattice. nbsp;