Electronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study

To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1997 Effective Core Potential. Also NBO (Natural Bond Orbital) analysis such as LUMO (lowest unoccupied molecular orbital) and the HOMO (highest occupied molecular orbital) for the lowest energy have been derived to estimate the structural stability and band gaps, Natural atomic orbitals, Fermi energy, absorption energy of the B18N18-[CoCl6]3- nano system can be distinguished based on these NBO data. Total atomic charges, Total atomic spin densities, Isotropic Fermi Contact Coupling and geometrical quantities of different loops of B18N18 nano ring inclusive [CoCl6]3- embedded in the nano ring at the level of B3LYP theory and EPR-II basis set for B, N, Cl atoms and Aldrich’s VTZ basis set and Stuttgart RSC 1997 Effective Core Potential for Co (III) have been calculated by Gaussian quantum chemistry package.