An isomer of the endohedral metallofullerene Sc3N@C80 with D5h symmetry

被引：82

作者：

Duchamp, JC

Demortier, A

Fletcher, KR

Dorn, D

Iezzi, EB

Glass, T

Dorn, HC

机构：

[1] Emory & Henry Coll, Dept Chem, Emory, VA 24327 USA

[2] Virginia Polytech Inst & State Univ, Dept Chem, Blacksburg, VA 24060 USA

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 375卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(03)00844-3

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：

The discovery of a new isomer of the endohedral metallofullerene Sc3N@C-80 is reported. C-13 labeled (similar to9%) Sc3N@C-80 has been synthesized and has been characterized by HPLC, mass spectroscopy and C-13 NMR data. The C-13 NMR spectrum shows six peaks with a 1:2:2:1:1:1 ratio that are assigned to the D-5h isomer. The results of theoretical calculations are also reported for the I-h and D-5h isomers of SC3N@C-80. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：655 / 659

页数：5

共 26 条

[1] Bonding within the endohedral fullerenes Sc3N@C78 and Sc3N@C80 as determined by density functional calculations and reexamination of the crystal structure of {Sc3N@C78}•Co(OEP)•1.5(C6H6)•0.3(CHCl3) [J].