Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

4-2008

Journal or Book Title

Journal of Physical Chemistry A

Volume

112

Issue

21

First Page

4836

Last Page

4843

DOI

10.1021/jp7114669

Abstract

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.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 112 (2008): 4836, doi:10.1021/jp7114669. Copyright 2008 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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