RELATIVE STABILITIES OF C-76 ISOMERS - A NUMERICAL TEST OF THE FULLERENE ISOLATED-PENTAGON RULE

被引：34
|
作者：
AUSTIN, SJ
FOWLER, PW
ORLANDI, G
MANOLOPOULOS, DE
ZERBETTO, F
机构：
[1] UNIV BOLOGNA,DIPARTIMENTO CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
[2] UNIV NOTTINGHAM,DEPT CHEM,NOTTINGHAM NG7 2RD,ENGLAND
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 226卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(94)00702-0
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
C76 has 19151 possible fullerene structural isomers of which up to 5 5 are compatible with the experimental 19-line C-13 NMR spectrum, but only two have isolated pentagons. Calculations of the relative energies of all 55 candidates within the semi-empirical QCFF/PI model pick out the isolated-pentagon D2 isomer as the structure of lowest energy for C76, confirming previous calculations and providing support for the isolated-pentagon rule. Energy differences between isomers of C76 are interpreted in the model as torsional strains induced by pentagon adjacencies.
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页码：219 / 225
页数：7
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