Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for Bi8N18-[CoF6]3- complexhave been carried out to study the non-bonded interaction. The geometry of the 1313N18 has been optimized atB3LYP method with EPR-II basis set and geometry of the [CoF6]3 have been optimized at B3LYP method withDe12-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. The electromagnetic interactions of the[CoF6]3- molecule embedded in the B13N18 nano ring have been investigated at B3LYP and total atomic charges,spin densities, dipole moment and isotropic Fermi coupling constants parameters in different loops and bonds ofthe B15N18-[CoF613- system have been calculated. Also NBO analysis such as electronic delocalization betweendonor and acceptor bonds has been studied by DFT method. Then we have been investigated the lowestunoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) for the lowestenergy have been derived to estimate the structural stability of the Bi8N18-[CoF6]3- system. The Gaussianquantum chemistry package is used for all calculations. تفاصيل المقالة

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. تفاصيل المقالة