The influence of aza-substitution on the aromaticity of sumanene

Mihai Medeleanu, Raluca Pop, Mihaiela Andoni, Mircea V. Diudea
2017 Studia Universitatis Babe?-Bolyai Chemia  
The influence of aza-substitution on sumanene and C52 fullerene was investigated. Various substitution patterns, derived for the structures of pyrrole, indolizine and pyridine have been proposed and aromaticity indices like HOMA, NICS, delocalization indices PDI and FLU were considered, at B3LYP/6-311+G(d) level of theory. The results outlined an enhanced aromatic character for the sumanene derivatives where similar aza-substitution patterns as encountered in pyrrole and indolizine have been considered.
doi:10.24193/subbchem.2017.4.09 fatcat:ksgzjnra5nbfxjnas355igb6uq