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Fulfilling the 2(N+1) 2 Hirsch rule in smaller hollow fullerenes. Evaluation of long‐range magnetic behavior and NMR patterns of C 28 , C 28 4 − , C 24 N 4, and C 28 H 4
Author(s) -
MuñozCastro Alvaro
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25645
Subject(s) - fullerene , anisotropy , electron , range (aeronautics) , doping , materials science , chemistry , crystallography , condensed matter physics , physics , organic chemistry , nuclear physics , optics , composite material
The formation of different 32 π‐electron systems derived from a prominent small fullerene given by C 28 , allows to evaluate several approaches ensuring an electronic shell closure in terms of the characteristic chemical shift anisotropy (CSA) and long‐range magnetic response properties for spherical aromatic compounds. Our results show that the inclusion of extra electrons and the doping of the cage, are able to sustain a long‐range shielding cone when an external field is oriented in a specific orientation. Such properties are inherent characteristics of spherical aromatic compounds, which are not obtained in the neutral C 28 fullerene, and in the exo‐bonded approach leading to C 28 H 4 . Thus, the doping of the cage is suggested as the most suitable approach to modify the overall count of electrons, leading to the expected response properties for further design of highly aromatic fullerenes.