Dimetallaborane analogues of pentaborane

Dalton Transactions : an International Journal of Inorganic Chemistry
Adrian M V BrânzanicR Bruce King

Abstract

The structures of five-vertex dimetallaboranes Cp2M2B3H7 (Cp = η(5)-C5H5) of the second and third row transition metals, including the experimentally known Cp*2Rh2B3H7 (Cp* = η(5)-Me5C5), have been investigated by density functional theory. The predicted low-energy structures for Cp2M2B3H7 (M = Rh, Ir) are tetragonal pyramids similar to Cp*2Rh2B3H7 and pentaborane-9 B5H9 and consistent with their 14 Wadean skeletal electrons. Two Cp*2Rh2B3H7 structures with the same central Rh2B3 tetragonal prism are found with energies within ∼1 kcal mol(-1) of each other, consistent with the experimental observation of two isomers in solution. The electron-richer Cp2M2B3H7 (M = Pd, Pt) systems having 16 Wadean skeletal electrons are predicted to exhibit more open structures analogous to the known structure for the valence isoelectronic pentaborane-11 B5H11. Trigonal bipyramids with the metal atoms at equatorial vertices are typically found to be low-energy structures for the hypoelectronic Cp2M2B3H7 systems (M = Ru, Os, Re, Mo, W, Ta). In addition, the low-energy Cp2Re2B3H7 structures of the rhenium derivatives Cp2Re2B3H7 provide examples of structures based on a central Re2B2 tetrahedron with the Re-Re edge bridged by the third boron atom. S...Continue Reading

References

Aug 31, 2006·Journal of the American Chemical Society·Hongyan WangHenry F Schaefer
May 14, 2009·Inorganic Chemistry·R Bruce KingIoana Sovago
May 5, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Alexandru Lupan, R Bruce King
Oct 31, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Alexandru Lupan, R Bruce King

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Citations

May 18, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Adrian M V BrânzanicR Bruce King

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