AN ABINITIO/IGLO/NMR STUDY OF THE NIDO-CARBORANE C2B6H10

被引：30

作者：

BAUSCH, JW

PRAKASH, GKS

BUHL, M

SCHLEYER, PV

WILLIAMS, RE

机构：

[1] UNIV SO CALIF,DONALD P & KATHERINE B LOKER HYDROCARBON RES INST,LOS ANGELES,CA 90089

[2] UNIV SO CALIF,DEPT CHEM,LOS ANGELES,CA 90089

[3] UNIV ERLANGEN NURNBERG,INST ORGAN CHEM,W-8520 ERLANGEN,GERMANY

来源：

INORGANIC CHEMISTRY | 1992年 / 31卷 / 14期

关键词：

D O I：

10.1021/ic00040a014

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The structure of the eight-vertex nido-carborane C2B6H10 has been investigated by employing the ab initio/IGLO/NMR method. The experimental B-11 NMR chemical shifts for C2B6H10 are compatible with three different structures (one static and two requiring fluxionality). Ab initio calculations were not able to locate a minimum corresponding to one of the structures requiring fluxionality, but the other two structures are minima on the potential surface. Theoretical IGLO B-11 NMR chemical shift calculations strongly support the static structure and rule out the remaining dynamic structure.

引用

页码：3060 / 3062

页数：3

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