Abstract

The molecular structure of 2,4-( t-butylethano)tetraborane(10), 2,4-(Bu tCHCH 2)B 4H 8, in the gas phase has been determined by analysis of electron diffraction data, restrained by MP2 6–31 G∗ ab initio calculations. The effect of the t-butyl group is mainly to twist the C-C bond of the C 2B 4 ‘basket’ by 6.6(14)°, so that the local symmetry of the C 2B 4 fragment is reduced from C 2v to C 2. The concomitant distortion of the B 4H 8 group from C 2v local symmetry is insignificant. Ab initio calculations at the same level are also reported for related compounds in which the basket ‘handle’ is trans-Bu tCHCHBu t, Me 3SiCHCH 2, trans-Me 3SiCHCHSiMe 3, cyclo-C 5H 8, cis-MeCHCHMe and Me 2CCMe 2, and for all possible compounds with one or two terminal hydrogen atoms of the C 2H 4B 4H 8 basket replaced by ethyl groups.

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