Article
Structures and Stabilities of Titanium Silsesquioxanes
Journal of Physical Chemistry A
Document Type
Article
Disciplines
Publication Version
Published Version
Publication Date
11-1-2001
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.
Copyright Owner
American Chemical Society
Copyright Date
2001
Language
en
File Format
application/pdf
Citation Information
Takako Kudo and Mark S. Gordon. "Structures and Stabilities of Titanium Silsesquioxanes" Journal of Physical Chemistry A Vol. 105 Iss. 50 (2001) p. 11276 - 11284 Available at: http://works.bepress.com/mark_gordon/244/
Reprinted (adapted) with permission from Journal of Physical Chemistry A 105 (2001: 11276, doi:10.1021/jp0124140. Copyright 2001 American Chemical Society.