Electronic properties studies of Benzene under Boron Nitride nano ring field

In this study, B۱۲N۱۲ Nano ring has been selected because it consist of four ۶-side rings and polar bonds B-N which in comparison with non-polar bonds C-C, is more suitable for the study of the absorption of other compounds. So reactivity and stability of Benzene alone and in the presence B۱۲N۱۲ nano ring field checked. To determine the non-bonded interaction energies between Benzene and B۱۲N۱۲ nano ring in different orientations and distances, geometry of molecules with density functional theory B۳LYP method and ۶-۳۱g *basis set optimized. Then calculated the natural bond orbital (NBO), nuclear independent chemical shift (NICS) and muliken charge of Benzene atoms alone and in the presence B۱۲N۱۲ done. The results of any order explains reduce the reactivity and increase stability of Benzene in the presence B۱۲N۱۲ nano ring and electron transfer from the nano ring to Benzene. The gaussian quantum chemistry package is used for all calculations.

کلیدواژه ها:

ab initio ، DFT ، NBO ، NICS ، NMR