ENERGETICS AND ISOMERIZATION PATHWAYS OF A LOWER FULLERENE - THE STONE-WALES MAP FOR C-40

被引:29
作者
FOWLER, PW
MANOLOPOULOS, DE
ORLANDI, G
ZERBETTO, F
机构
[1] UNIV NOTTINGHAM,DEPT CHEM,NOTTINGHAM NG7 2RD,ENGLAND
[2] UNIV BOLOGNA,DIPARTIMENTO CHIM G CIAMICIAN,I-40126 BOLOGNA,ITALY
来源
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1995年 / 91卷 / 10期
关键词
D O I
10.1039/ft9959101421
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
Graph-theoretical and semi-empirical quantum-chemical results are combined to give a picture of the energetics and isomerisations of a typical lower fullerene, C-40. 38 of the 40 distinct fullerene isomers of C-40 are connected by Stone-Wales (pyracylene) transformations; the isomer of lowest total energy (as calculated by the QCFF/PI method) has the smallest number of fused pentagon pairs, and elimination of pentagon adjacencies by successive pyracylene rearrangements takes all other connected C-40 fullerenes downhill to the optimal isomer.
引用
收藏
页码:1421 / 1423
页数:3
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