Aromaticity of corazulenic fullerenes |
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| Authors: | Mircea V Diudea Aniela E Vizitiu |
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| Institution: | (1) Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028 Cluj, Romania |
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| Abstract: | A novel class of non-classical fullerenes, having pentagon–heptagon pairs, as in azulene, is modeled. The various coverings,
sometimes alternating azulenic and benzenic units, are designed by some new sequences of map operations or generalized operations.
The hypothetical azulenic fullerenes are characterized by PM3 semiempirical data and POAV1 strain energy SE. Their aromaticity
is discussed in the light of several criteria. The HOMA index of aromaticity enabled evaluation of global and local aromaticity
of the designed fullerenes. |
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| Keywords: | Fullerenes Azulenic fullerenes Tessellation Map operations Aromaticity Local aromaticity |
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