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Issue 19, 2017
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Novel non-spherical deltahedra in tritungstaboranes related to the experimentally known Cp*3W3(H)B8H8

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Abstract

The geometries and energetics of tritungstaboranes Cp3W3(H)Bn−3Hn−3 (Cp = η5-C5H5; n = 5 to 12), related to the experimentally known Cp*3W3(H)B8H8 (Cp* = η5-Me5C5), have been investigated using density functional theory and coupled cluster calculations. Such low-energy structures have central W3Bn−3 deltahedra with superimposed bonded W3 triangles. The “extra” hydrogen atom either bridges a deltahedral edge or caps a deltahedral face containing at least one tungsten atom. The tungsten atoms are located at degree 5 to 7 vertices in regions of a relatively low surface curvature whereas the boron atoms are located at degree 3 to 5 vertices in regions of a relatively high surface curvature. The five lowest-energy structures of the 11-vertex tritungstaborane Cp3W3(H)B8H8 all have the same central W3B8 deltahedron and differ only by the location of the “extra” hydrogen atom. The isosceles W3 triangles in these structures have two long ∼3.0 Å W–W edges through the inside of the deltahedron with the third shorter W–W edge of ∼2.7 to ∼2.8 Å corresponding to a surface deltahedral edge. The five Cp3W3(H)B8H8 structures differ only by the location of the “extra” hydrogen atom. The lowest energy such structure has the “extra” hydrogen atom bridging the surface W–W bond and corresponds to the experimental Cp*3W3(H)B8H8 structure, as determined using X-ray crystallography.

Graphical abstract: Novel non-spherical deltahedra in tritungstaboranes related to the experimentally known Cp*3W3(H)B8H8

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Publication details

The article was received on 23 May 2017, accepted on 31 Jul 2017 and first published on 31 Jul 2017


Article type: Paper
DOI: 10.1039/C7NJ01801K
Citation: New J. Chem., 2017,41, 10640-10651
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    Novel non-spherical deltahedra in tritungstaboranes related to the experimentally known Cp*3W3(H)B8H8

    A. A. A. Attia, A. Lupan and R. Bruce King, New J. Chem., 2017, 41, 10640
    DOI: 10.1039/C7NJ01801K

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