Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

9-2003

Journal or Book Title

Journal of Physical Chemistry A

Volume

107

Issue

41

First Page

8756

Last Page

8762

DOI

10.1021/jp0307553

Abstract

The catalytic reactivity of titanosilsesquioxanes and titanosiloxanes are investigated with ab initio electronic structure theory including electron correlation effects. The reactions examined are the oxidation of olefins and polymerization of ethylene. The titanium compounds are found to be promising effective catalysts for the oxidation reactions, with the catalytic activity increasing with the number of Ti-containing substituents. Ring and cage structures also enhance the catalytic ability of these compounds, whereas the addition of Si-containing substituents has the opposite effect. The same Ti compounds are predicted to be less effective as catalysts for ethylene polymerization.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 107 (2003): 8756, doi:10.1021/jp0307553. Copyright 2003 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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