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The Molecular Structures and Conformations of Bis(dichlorosilyl)amine and Bis(dichlorosilyl)methylamine in the Gas Phase: Determination by Electron Diffraction and by ab Initio Calculations

✍ Scribed by Fleischer, Holger ;Hnyka, Drahomir ;Rankin, David W. H. ;Robertson, Heather E. ;Bühl, Michael ;Thiel, Walter

Publisher
Wiley (John Wiley & Sons)
Year
1995
Tongue
English
Weight
877 KB
Volume
128
Category
Article
ISSN
0009-2940

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✦ Synopsis

The gas-phase molecular structures of bis(dichlorosily1)amine, (HSiCl,),NH, and bis(dichlorosilyl)methylamine, (SiHCl,),NMe, have been investigated by electron diffraction and ab initio calculations on a MP2/6-31G* level. Because the latter suggest the presence of a mixture of two conformers for each molecule, attempts were made to fit the electron diffraction data in each case by two different models, one assuming the presence of only one conformation, and another allowing for two different conformers. The principal parameters (r,) from electron diffraction for (HSiC12)2NH are (the appropriate ab initio calculated values are given in brackets [ I): r(Si-N) 171.9(2) [172.7], r(Si-C1) 204.1(1) [204.5] pm; Si-N-Si 126.5(8) [ 127.41, N-Si-C1 107.3(5) [110.8] and C1-Si-C1 106.5(3) [107.5]". For (SiHC12)2NMe: $ 3 -N ) 171.1(3) I171.51, r(Si-Cl) 204.0(9) t205.21, r(N-C) 149.7(10) [148.3] pm; Si-N-Si 124.9(13) [123.4], N-Si-C1 109.7(5) [llo.?] and Cl-Si-C1 107.1(3) [107.2]'. For (HSiCl,),NH three different conformers were found to fit the experimental data with the single-conformation model. In two of the conformers, the dichlorosilyl groups are twisted by O1 = 146.0(10)/02 = 155.2(20)' and O1 = 101.1(49)/@2 = 196.8(12)" respectively counterclockwise from the positions

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