Aromaticity of corazulenic fullerenes

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 cha...

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Veröffentlicht in:	Journal of mathematical chemistry 2009-02, Vol.45 (2), p.330-353
Hauptverfasser:	Diudea, Mircea V., Vizitiu, Aniela E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Chemistry and Materials Science Combinatorics Combinatorics. Ordered structures Designs and configurations Exact sciences and technology Experimental design General and physical chemistry Math. Applications in Chemistry Mathematics Original Paper Physical Chemistry Probability and statistics Sciences and techniques of general use Statistics Theoretical and Computational Chemistry Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
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Beschreibung
Zusammenfassung:	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.
ISSN:	0259-9791 1572-8897
DOI:	10.1007/s10910-008-9409-0