Isolated pentagon rule violating endohedral metallofullerenes explained using the Hückel rule : a statistical mechanical study of the C84 Isomeric Set
© 2014 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 36(2015), 3 vom: 30. Jan., Seite 146-50 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2015
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Hückel MO density functional theory fullerenes isolated pentagon rule metallofullerenes statistical mechanics Fullerenes Metals |
| Zusammenfassung: | © 2014 Wiley Periodicals, Inc. 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 C84 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 |
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| Beschreibung: | Date Completed 08.09.2015 Date Revised 30.12.2014 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23774 |