For the purpose of designing new functional silsesquioxanes (POSS), the structure and stability of the analogous compounds of the heavier group 14 and 4 elements such as germanium (Ge-POSS), tin (Sn-POSS) and zirconium (Zr-POSS) analogues of POSS were investigated and compared with those of the parent POSS and the titanium analogue (Ti-POSS) with electronic structure theory calculations, including electron correlation effects. In order to obtain information about the metalloxane (−X−O−X−) linkage, the structures and properties of the building blocks of metallasilsesquioxanes, such as dimetalloxanes, H(OH)2XOX(OH)2H, X = Ge, Sn and Zr, and cyclometalloxanes, [H(OH)XO]n, n = 3−6, X = Ge, Sn and Zr, were examined. The stability of the Si/Ge-mixed POSS were also studied in comparison with POSS and the completely germanium-substituted POSS.
Disciplines
Chemistry
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