THE MOLECULAR-STRUCTURES OF PENTABORANE(11), B5H11, AND HEXABORANE(12), B6H12, IN THE GAS-PHASE AS DETERMINED BY ELECTRON-DIFFRACTION AND AB-INITIO CALCULATIONS

被引：22

作者：

BRAIN, PT

HNYK, D

RANKIN, DWH

BUHL, M

SCHLEYER, PV

机构：

[1] UNIV EDINBURGH,DEPT CHEM,W MAINS RD,EDINBURGH EH9 3JJ,MIDLOTHIAN,SCOTLAND

[2] UNIV ERLANGEN NURNBERG,INST ORGAN CHEM,D-91054 ERLANGEN,GERMANY

来源：

POLYHEDRON | 1994年 / 13卷 / 09期

关键词：

D O I：

10.1016/S0277-5387(00)81714-3

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The electron-diffraction patterns of gaseous arachno-B5H11 and arachno-B6H12 have been reanalysed. Inclusion of ab initio (MP2/6-31G*) computed bond-length differences in the refinements afforded new optimum geometries with improved R factors (R(G) = 0.053 and 0.057, respectively) compared with the structures reported previously. In contrast to the latter, the new geometries can be employed to calculate B-11 NMR chemical shifts (DZ//GED level) which are in good agreement with the experimental NMR data.

引用

页码：1453 / 1466

页数：14

共 21 条

[1]

[Anonymous], 1986, AB INITIO MOL ORBITA

[2]

BUHL M, 1992, J AM CHEM SOC, V114, P477, DOI 10.1021/ja00028a013

[3] APPLICATION OF THE COMBINED ABINITIO IGLO NMR METHOD TO RESOLVE THE B6H12 STRUCTURAL QUESTION [J].