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 t...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Nanoscience and Nanotechnology Research Center, University of Kashan
2014-04-01
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| Series: | Journal of Nanostructures |
| Subjects: | |
| Online Access: | http://jns.kashanu.ac.ir/article_7780_59a501ed4fec2f6787b94000d38cc088.pdf |