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Isolated pentagon rule violating endohedral metallofullerenes explained using the H ückel rule: A statistical mechanical study of the C 84 Isomeric Set
Author(s) -
Fuhrer Timothy J.,
Lambert Angel M.
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23774
Subject(s) - pentagon , fullerene , chemistry , hückel method , computational chemistry , stability (learning theory) , statistical analysis , nanotechnology , materials science , molecule , molecular orbital , mathematics , computer science , organic chemistry , machine learning , geometry , statistics
Fullerenes and their structure and stability have been a major topic of discussion and research since their discovery nearly 30 years ago. The isolated pentagon rule (IPR) has long served as a guideline for predicting the most stable fullerene cages. More recently, endohedral metallofullerenes have been discovered that violate the IPR. This article presents a systematic, temperature dependent, statistical thermodynamic study of the 24 possible IPR isomers of C 84 as well as two of the experimentally known non‐IPR isomers (51365 and 51383), at several different charges (0, −2, −4, and −6). From the results of this study, we conclude that the Hückel rule is a valid simpler explanation for the stability of fused pentagons in endohedral metallofullerenes. © 2014 Wiley Periodicals, Inc.