EVALUATION OF THE AROMATICITY OF A NON-PLANAR CARBON NANO-STRUCTURE BY NUCLEUS-INDEPENDENT CHEMICAL SHIFT CRITERION: AROMATICITY OF THE NITROGEN-DOPED CORANNULENE

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REISI VANANI A.; ALIHOSEINI L.

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Journal: JOURNAL OF NANOSTRUCTURES Year:2014 | Volume:4 | Issue:2 Page(s): 153-159

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Title

EVALUATION OF THE AROMATICITY OF A NON-PLANAR CARBON NANO-STRUCTURE BY NUCLEUS-INDEPENDENT CHEMICAL SHIFT CRITERION: AROMATICITY OF THE NITROGEN-DOPED CORANNULENE

Author(s)

REISI VANANI A. | ALIHOSEINI L. | Issue Writer Certificate

Keywords

NICSQ2

CORANNULENEQ2

CARBON NANO-STRUCTUREQ2

AROMATICITYQ2

ANTIAROMATICITYQ2

Abstract

Substitution of two or four carbon atoms by nitrogen in the CORANNULENE molecule as a carbon nanostructure was done and the obtained structures were optimized at MP2/6-31G (d) level of theory.Calculations of the nucleus-independent chemical shift (NICS) were performed to analyze the AROMATICITY of the CORANNULENE rings and its derivatives upon doping with N at B3LYP/6-31G (d) level of theory.Results showed NICS values in six-membered and five-membered rings of two and four N atoms doped CORANNULENE are different and very dependent to number and position of the N atoms. The values of the mean NICS of all N-doped structures are more positive than intact CORANNULENE that show insertion of N atom to the structures causes to decreasing AROMATICITY of them.

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APA: Copy

REISI VANANI, A., & ALIHOSEINI, L.. (2014). EVALUATION OF THE AROMATICITY OF A NON-PLANAR CARBON NANO-STRUCTURE BY NUCLEUS-INDEPENDENT CHEMICAL SHIFT CRITERION: AROMATICITY OF THE NITROGEN-DOPED CORANNULENE. JOURNAL OF NANOSTRUCTURES, 4(2), 153-159. SID. https://sid.ir/paper/210842/en

Vancouver: Copy

REISI VANANI A., ALIHOSEINI L.. EVALUATION OF THE AROMATICITY OF A NON-PLANAR CARBON NANO-STRUCTURE BY NUCLEUS-INDEPENDENT CHEMICAL SHIFT CRITERION: AROMATICITY OF THE NITROGEN-DOPED CORANNULENE. JOURNAL OF NANOSTRUCTURES[Internet]. 2014;4(2):153-159. Available from: https://sid.ir/paper/210842/en

IEEE: Copy

A. REISI VANANI, and L. ALIHOSEINI, “EVALUATION OF THE AROMATICITY OF A NON-PLANAR CARBON NANO-STRUCTURE BY NUCLEUS-INDEPENDENT CHEMICAL SHIFT CRITERION: AROMATICITY OF THE NITROGEN-DOPED CORANNULENE,” JOURNAL OF NANOSTRUCTURES, vol. 4, no. 2, pp. 153–159, 2014, [Online]. Available: https://sid.ir/paper/210842/en

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