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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23774
|2 doi
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|a eng
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|a Fuhrer, Timothy J
|e verfasserin
|4 aut
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|a Isolated pentagon rule violating endohedral metallofullerenes explained using the Hückel rule
|b a statistical mechanical study of the C84 Isomeric Set
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 08.09.2015
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|a Date Revised 30.12.2014
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2014 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Hückel MO
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4 |
|a density functional theory
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| 650 |
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4 |
|a fullerenes
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| 650 |
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|a isolated pentagon rule
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|a metallofullerenes
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|a statistical mechanics
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|a Fullerenes
|2 NLM
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| 650 |
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|a Metals
|2 NLM
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|a Lambert, Angel M
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 3 vom: 30. Jan., Seite 146-50
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:36
|g year:2015
|g number:3
|g day:30
|g month:01
|g pages:146-50
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|u http://dx.doi.org/10.1002/jcc.23774
|3 Volltext
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