NMR studies of Phenanthrene in Nano ring Field

Geometric structure of Phenanthrene molecules and B12N12 nano-ring with B3LYP method and 6-31g* basis set is optimized by using ab initio gaussian quantum chemical package. The main purpose of this study was to evaluate changes of reactivity of aromatic compound in Nano-ring field. So reactivity and stability of Phenanthrene alone and in the presence B12N12 nanoring checked. To determine the non-bonded interaction energies between Phenanthrene and B12N12 nano-ring in different orientations and distances, geometry of molecules with B3LYP method and 6-31g *basis set optimized and NMR calculations reduce the reactivity and increase stability of Phenanthrene in the presence B12N12 Nanoring tells.

کلیدواژه ها:

DFT ، Ab initio ، NMR