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.

引用

页码：219 / 225

页数：7

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