Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

11-2001

Journal or Book Title

Journal of Physical Chemistry A

Volume

105

Issue

50

First Page

11276

Last Page

11284

DOI

10.1021/jp0124140

Abstract

The structures and stabilities of the titanium analogues of fully condensed silsesquioxanes, [HTiO1.5]n, n = 4−12, are investigated with ab initio electronic structure theory including electron correlation effects. In addition, the distribution of Ti atoms in T8, H8TipSi8-pO12; p = 1−7, are compared with the Al distribution in zeolites. The fully substituted POSS are found to have similar structures to the silicon analogues though the titanium compounds seem to be more stable for all cage sizes than the silicon compounds.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 105 (2001: 11276, doi:10.1021/jp0124140. Copyright 2001 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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