Evaluation of the Aromaticity of a Non-Planar Carbon Nano-Structure by Nucleus-Independent Chemical Shift Criterion: Aromaticity of the Nitrogen- Doped Corannulene

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.