MOLECULAR-STRUCTURE OF 1-(DIFLUOROBORYL)PENTABORANE(9), 1-(F2B)B5H8, IN THE GAS-PHASE AS DETERMINED BY ELECTRON-DIFFRACTION AND SUPPORTED BY AB-INITIO AND IGLO CALCULATIONS

被引：13

作者：

BRAIN, PT

RANKIN, DWH

ROBERTSON, HE

ALBERTS, IL

HOFMANN, 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：

INORGANIC CHEMISTRY | 1994年 / 33卷 / 12期

关键词：

D O I：

10.1021/ic00090a015

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The structure of gaseous 1-(difluoroboryl)pentaborane(9), 1-(F2B)B5H8, has been determined by electron diffraction. The results confirm that the molecule consists of a pentaborane(9) cage substituted at the apical boron atom, B(1), by a difluoroboryl group; the BF2 moiety is free to rotate about the exo B-B bond. Salient structural parameters (r(a)) are r(B-B)(base-base) = 181.2(6), r(B-B)(base-apex) = 170.6(4), r(B-B)(apex-exo) = 167.6(7), r(B-F) = 132.2(3), r(B-H(t)) = 1 19.5(13), and r(B-H(b)) = 138.9(11) pm; FBF = 115.4(6)degrees, B-H(t) ''rise'' (above basal plane) = 1.9(33)degrees, and B-H(b) ''dip'' (below basal plane) = 67.7(29)degrees. These conclusions are supported by ab initio (MP2/6-31 G* or DZP level) optimizations of the molecular geometry and by comparison of the calculated B-11 NMR chemical shifts [IGLO(DZ)//GED level] with the experimental NMR data.

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页码：2565 / 2571

页数：7

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