Aromaticity of All Possible C26N2 Isomers |
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Authors: | Ming‐Hui TANG Kerim ABLIKIM |
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Affiliation: | 1. College of Chemistry and Chemical Engineering, Xinjiang University, Urumqi, Xinjiang 830046, China;2. Tel.: 0086‐991‐8582078 |
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Abstract: | The aromaticity of all possible heterofullerenes C26N2 and C28 based on Td symmetry has been studied by means of the topological resonance energy and percentage topological resonance energy methods. The relationship between the aromaticity of the C26N2 isomers and the sites where nitrogen atoms dope at the C28 cage has been discussed. The calculation results show that the most stable isomer of C26N2 derivatives is formed by nitrogen atoms doping at the two tetrahedral vertices. C26N2 isomers are more stable than C28, but the C26N22? isomers are less stable than C28 4?4. The effect of nitrogen substitution on C28 stability was investigated by the topological charge stabilization rule. |
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Keywords: | fullerene C26N2 aromaticity topological resonance energy |
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