1. 14-Vertex Heteroboranes with 14 Skeletal Electron Pairs: An Experimental and Computational Study.
- Author
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Robertson, Alasdair P. M., Beattie, Nicholas A., Scott, Greig, Man, Wing Y., Jones, John J., Macgregor, Stuart A., Rosair, Georgina M., and Welch, Alan J.
- Subjects
BORON compounds ,RUTHENIUM compound synthesis ,ISOMERS ,ELECTRON pairs ,COMPUTATIONAL chemistry ,X-ray diffraction - Abstract
Three isomers of [(Cp*Ru)
2 C2 B10 H12 ], the first examples of 14-vertex heteroboranes containing 14-skeletal electron pairs, have been synthesized by the direct electrophilic insertion of a {Cp*Ru+ } fragment into the anion [4-Cp*-4,1,6-RuC2 B10 H12 ]โ . All three compounds have the same unique polyhedral structure having an approximate Cs symmetry and featuring a four-atom trapezoidal face. X-ray diffraction studies could confidently identify only one of the two cage C atoms in each structure. The other C atom position has been established by a combination of i) best fitting of computed and experimental11 B and1 H NMR chemical shifts, and ii) consideration of the lowest computed energy for series of isomers studied by DFT calculations. In all three isomers, one cage C atom occupies a degree-4 vertex on the short parallel edge of the trapezium. [ABSTRACT FROM AUTHOR]- Published
- 2016
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