2,4-Ethanotetraborane derivatives. 3.[1] determination of the molecular structure of 2,4-(t-butylethano)tetraborane(10), 2,4-(ButCHCH2)B4H8, in the gas phase by electron diffraction

Add time:08/15/2019    Source:sciencedirect.com

The molecular structure of 2,4-(t-butylethano)tetraborane(10), 2,4-(ButCHCH2)B4H8, in the gas phase has been determined by analysis of electron diffraction data, restrained by MP26–31G∗ ab initio calculations. The effect of the t-butyl group is mainly to twist the C-C bond of the C2B4 ‘basket’ by 6.6(14)°, so that the local symmetry of the C2B4 fragment is reduced from C2v to C2. The concomitant distortion of the B4H8 group from C2v local symmetry is insignificant. Ab initio calculations at the same level are also reported for related compounds in which the basket ‘handle’ is trans-ButCHCHBut, Me3SiCHCH2, trans-Me3SiCHCHSiMe3, cyclo-C5H8, cis-MeCHCHMe and Me2CCMe2, and for all possible compounds with one or two terminal hydrogen atoms of the C2H4B4H8 basket replaced by ethyl groups.

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