EVEN MORE RELIABLE NMR CHEMICAL-SHIFT COMPUTATIONS BY THE GIAO-MP2 METHOD

被引：51

作者：

SCHLEYER, PV

GAUSS, J

BUHL, M

GREATREX, R

FOX, MA

机构：

[1] UNIV KARLSRUHE,INST PHYS CHEM,LEHRSTUHL THEORET CHEM,D-76128 KARLSRUHE,GERMANY

[2] UNIV GEORGIA,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602

[3] UNIV LEEDS,SCH CHEM,LEEDS LS2 9JT,W YORKSHIRE,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1993年 / 23期

关键词：

D O I：

10.1039/c39930001766

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Correlated ab initio (GIAO-MP2) chemical shift computations agree excellently with the newly remeasured B-11 and C-13 NMR values for the problem carboranes, 1 and 2, which had given poor IGLO results.

引用

页码：1766 / 1768

页数：3

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