ELECTRONIC PROPERTIES STUDIES OF BENZENE UNDER BORON NITRIDE NANO RING FIELD

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KHALEGHIAN MEHRNOOSH; AZARAKHSHI FATEMEH

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Paper Information

Journal: International Journal of Nano Dimension Year:2016 | Volume:7 | Issue:4 Page(s): 290-294

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Information Journal Paper

Title

ELECTRONIC PROPERTIES STUDIES OF BENZENE UNDER BORON NITRIDE NANO RING FIELD

Author(s)

KHALEGHIAN MEHRNOOSH | AZARAKHSHI FATEMEH | Issue Writer Certificate

Keywords

AB INITIO

DFT

NBO

NICS

NMR

Abstract

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.

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APA: Copy

KHALEGHIAN, MEHRNOOSH, & AZARAKHSHI, FATEMEH. (2016). ELECTRONIC PROPERTIES STUDIES OF BENZENE UNDER BORON NITRIDE NANO RING FIELD. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), 7(4), 290-294. SID. https://sid.ir/paper/322338/en

Vancouver: Copy

KHALEGHIAN MEHRNOOSH, AZARAKHSHI FATEMEH. ELECTRONIC PROPERTIES STUDIES OF BENZENE UNDER BORON NITRIDE NANO RING FIELD. INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND)[Internet]. 2016;7(4):290-294. Available from: https://sid.ir/paper/322338/en

IEEE: Copy

MEHRNOOSH KHALEGHIAN, and FATEMEH AZARAKHSHI, “ELECTRONIC PROPERTIES STUDIES OF BENZENE UNDER BORON NITRIDE NANO RING FIELD,” INTERNATIONAL JOURNAL OF NANO DIMENSION (IJND), vol. 7, no. 4, pp. 290–294, 2016, [Online]. Available: https://sid.ir/paper/322338/en

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