From C(58) to C(62) and back: Stability, structural similarity, and ring current.
An increasing number of observations show that non-classical isomers may play an important role in the formation of fullerenes and their exo- and endo-derivatives. A quantum-mechanical study of all classical isomers of C58, C60, and C62, and all non-classical isomers with at most one square or heptagonal face, was carried out. Calculations at the B3LYP/6-31G* level show that the favored isomers of C58, C60, and C62have closely related structures and suggest plausible inter-conversion and growth pathways among low-energy isomers. Similarity of the favored structures is reinforced by comparison of calculated ring currents induced on faces of these polyhedral cages by radial external magnetic fields, implying patterns of magnetic response similar to those of the stable, isolated-pentagon C60molecule. © 2016 Wiley Periodicals, Inc.
Department of Chemistry, Sheffield University, Sheffield, S3 7HF, United Kingdom.|School of Chemistry and Chemical Engineering, Southwest University, Chongqing, 400715, China.
Li-Hua
LH
Gan
School of Chemistry and Chemical Engineering, Southwest University, Chongqing, 400715, China.
Rui
R
Wu
School of Chemistry and Chemical Engineering, Southwest University, Chongqing, 400715, China.
Jian-Lei
JL
Tian
Department of Chemistry, Sheffield University, Sheffield, S3 7HF, United Kingdom.
Joseph
J
Clarke
Department of Chemistry, Sheffield University, Sheffield, S3 7HF, United Kingdom.
Christopher
C
Gibson
Department of Chemistry, Sheffield University, Sheffield, S3 7HF, United Kingdom.
Patrick W
PW
Fowler
fullerene; heptagon; ring current; spiral algorithm; square