Electronic properties studies of Benzene under Boron Nitride nano ring field

International Journal of Nano Dimension

مقاله 4، دوره 7، شماره 4، اسفند 2016، صفحه 290-294   

نوع مقاله: Reasearch Paper

شناسه دیجیتال (DOI): 10.7508/ijnd.2016.04.004

نویسندگان

Mehrnoosh Khaleghian^{* 1}؛ Fatemeh Azarakhshi²

¹Department of Chemistry, Islamshahr Branch, Islamic Azad University, Tehran, Iran

²Department of Chemistry, Varamin-Pishva Branch, Islamic Azad University, Varamin, Iran

چکیده

In this study, B12N12 Nano ring has been selected because it consist of four 6-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 B12N12 nano ring field checked. To determine the non-bonded interaction energies between Benzene and B12N12 nano ring in different orientations and distances, geometry of molecules with density functional theory B3LYP method and 6-31g *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 B12N12 done. The results of any order explains reduce the reactivity and increase stability of Benzene in the presence B12N12 nano ring and electron transfer from the nano ring to Benzene. The gaussian quantum chemistry package is used for all calculations.

کلیدواژه‌ها

ab initio؛ DFT؛ NBO؛ NICS؛ NMR

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