Evaluation of the Aromaticity of a Non-Planar Carbon Nano-Structure by Nucleus-Independent Chemical Shift Criterion: Aromaticity of the Nitrogen- Doped Corannulene
نویسندگان
1 Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran.
2 Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran.
doi
10.7508/jns.2014.02.004چکیده
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.
