AB-INITIO C-13 NMR SHIFTS OF SEVERAL C-84 ISOMERS

被引：30

作者：

SCHNEIDER, U

RICHARD, S

KAPPES, MM

AHLRICHS, R

机构：

[1] Institut für Physikalische Chemie, Universität Karlsruhe

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 210卷 / 1-3期

关键词：

D O I：

10.1016/0009-2614(93)89118-2

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：

Ab initio calculations of chemical shifts for various isolated pentagon ring structures of C84 suggest that the observed NMR spectrum is consistent with a 2:1 mixture of D2 (No. 22) and D2d (No. 23) isomers and is inconsistent with the recently postulated preferential formation of isomer D2 (No. 5).

引用

页码：165 / 169

页数：5

共 22 条

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