Quantum mechanic study of Jahn–Teller effects on Oh complexe in nano B18N18 non-bonded surrounding

To investigation non-bonded interaction of the [CoF6]3- complexe inside nano ring, we focus on the single wall boron-nitride B18N18 nanoring. Density functionaltheory calculations (DFT), as well as hybrid methods (B3LYP) for B18N18-[CoF6]3- complex have been carried out to study the non-bonded interaction. The geometry of theB18N18 has been optimized at B3LYP method with EPR-II basis set and geometry of the [CoF6]3- have been optimized at B3LYP method with Def2-TZVP basis set and StuttgartRSC 1997 Effective Core Potential. The electromagnetic interactions of the [CoF6]3-molecule embedded in the B18N18 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 of the B18N18-[CoF6]3- system have been calculated. Also NBO analysis such as electronic delocalization between donor and acceptor bonds has been studied by DFT method. Then we have been investigated thelowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) for the lowest energy have been derived to estimate the structural stability ofthe B18N18-[CoF6]3- system. The Gaussian quantum chemistry package is used for all calculations.

Keywords:

DFT , Dipole moment , EPR-II basis set , HOMO , LUMO , Hyperfine properties