To investigate non-bonded interaction of Phenanthrene and BN nanostructure, geometric structure of Phenanthrene and B12N12 nano-ring with B3LYP method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. The main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences Nano ring field. Therefore reactivity and stability of Phenanthrene alone and in the presence of B12N12 nanoring checked by density functional theory. To studying the non-bonded interaction energies between Phenanthrene and B12N12 nano-ring at the first time we determined the best orientation and distance of optimized structure and then NBO and NMR calculations have been done that explains reduce the reactivity, increase stability of Phenanthrene. So that shows HOMO orbitals matches the Phenanthrene and LUMO orbitals matches the Nano ring. Then charge transfer of Phenanthrene and Phenanthrene -B12N12 studies that represents the flow of electrons from the Nano ring to the Phenanthrene. پرونده مقاله

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. پرونده مقاله