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Aromaticity of All Possible C 26 N 2 Isomers
Author(s) -
TANG MingHui,
ABLIKIM Kerim
Publication year - 2008
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200890043
Subject(s) - chemistry , aromaticity , nitrogen , resonance (particle physics) , tetrahedron , crystallography , topology (electrical circuits) , computational chemistry , stereochemistry , molecule , organic chemistry , atomic physics , physics , mathematics , combinatorics
The aromaticity of all possible heterofullerenes C 26 N 2 and C 28 based on T d symmetry has been studied by means of the topological resonance energy and percentage topological resonance energy methods. The relationship between the aromaticity of the C 26 N 2 isomers and the sites where nitrogen atoms dope at the C 28 cage has been discussed. The calculation results show that the most stable isomer of C 26 N 2 derivatives is formed by nitrogen atoms doping at the two tetrahedral vertices. C 26 N 2 isomers are more stable than C 28 , but the C 26 N 2 2− isomers are less stable than C 28 4− 4. The effect of nitrogen substitution on C 28 stability was investigated by the topological charge stabilization rule.