COMPUTATIONAL EVIDENCE FOR A NEW C-84 ISOMER

被引：106

作者：

BUHL, M ^{[1
]}

VANWULLEN, C ^{[1
]}

机构：

[1] RUHR UNIV BOCHUM,LEHRSTUHL THEORET CHEM,D-44780 BOCHUM,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 247卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(95)01193-6

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：

Endohedral chemical shifts of all isolated pentagon isomers of C-76 and C-78, as well as those of the most stable isolated pentagon isomers of C-84, have been computed at the GIAO-SCF/DZP level using DFT optimized geometries (Becke88-Perdew86/3-21G). The theoretical data support tentative assignments of recent experimental delta(He-3) NMR data to the major components in a partly separated, He-3 labeled mixture. The identification of at least one new fullerene isomer, C-84-D-2d(4), is suggested, based on the endohedral chemical shift of - 25.0 ppm (calc.) versus - 24.4 ppm (erp.).

引用

页码：63 / 68

页数：6

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