DFT Study of Phenanthrene adsorption on a BN Nano-Ring

Subject Areas : Journal of Physical & Theoretical Chemistry

Mehrnoosh Khaleghian ¹ , Fatemeh Azarakhshi ² , Masoome Sheikhi ³

1 - Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran
2 - Department of Chemistry, Varamin-Pishva Branch, Islamic Azad University, Varamin, Iran
3 - Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran

Received: 2016-02-22 Accepted : 2016-08-22 Published : 2016-12-01

Keywords: DFT, Ab initio, NMR, NBO, PAHs,

Abstract :

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.