Molecular, Crystal, and Valence Structures of B18H22

Abstract
A three-dimensional x-ray diffraction study of single crystals has yielded the molecular structure of B18H22. The molecule is centrosymmetric, has six bridge H atoms, and has the geometry of two decaborane-14 cages sharing a common B9–B10 edge. The space group is Pccn, and there are four molecules in a unit cell having dimensions a=10.844, b=12.107, and c=10.803 Å. The valence structure has been studied in the two-center and three-center resonance approximation, which is comparable in its predictions to the Hückel molecular orbital method in the other boron hydrides. The charge distribution in B18H22 has been obtained from an analysis of the 6506 resonance structures.

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