Center for Molecular Modeling - C. Tsou

A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] Cluster

michel — Fri, 21 Aug 2015 19:59:38 +0000

B. Bueken, F. Vermoortele, D.E.P. Vanpoucke, H. Reinsch, C. Tsou, P. Valvekens, T. De Baerdemaeker, R. Ameloot, C. Kirschhock, V. Van Speybroeck, J. Mayer, D. De Vos

Angewandte Chemie int. Ed.

127, 14118 –14123

2015

Abstract

The synthesis of titanium-carboxylate metal-organic frameworks (MOFs) is hampered by the high reactivity of the commonly employed alkoxide precursors. Herein, we present an innovative approach to titanium-based MOFs by the use of titanocene dichloride to synthesize COK-69, the first breathing Ti MOF, which is built up from trans-1,4-cyclo-hexanedicarboxylate linkers and an unprecedented [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] cluster. The photoactive properties of COK-69 were investigated in depth by proton-coupled electron-transfer experiments, which revealed that up to one Ti-IV center per cluster can be photoreduced to Ti-III while preserving the structural integrity of the framework. The electronic structure of COK-69 was determined by molecular modeling, and a band gap of 3.77 eV was found.

DOI

http://dx.doi.org/10.1002/anie.201505512

Private attachment

Bueken_et_al-2015-Angewandte_Chemie.pdf

Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexanedicarboxylate linkers

samuel — Wed, 05 Feb 2020 13:59:00 +0000

B. Bueken, F. Vermoortele, H. Reinsch, M. Cliffe, M. Wharmby, C. Tsou, D.E.P. Vanpoucke, R. Ameloot, V. Van Speybroeck, A. Goodwin, F. Taulelle, J. Mayer, D. De Vos

ISBN/ISSN:0065-7727

Talk

Conference / event / venue

ACS' 251st National Meeting & Exposition

San Diego, CA, USA

Sunday, 13 March, 2016 to Thursday, 17 March, 2016

Conference reference

251st ACS National Meeting

Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexaned icarb oxylate linkers

wim — Wed, 12 Aug 2015 07:09:26 +0000

B. Bueken, F. Vermoortele, H. Reinsch, M. Cliffe, M. Wharmby, C. Tsou, D.E.P. Vanpoucke, R. Ameloot, V. Van Speybroeck, F. Taulelle, A. Goodwin, J. Mayer, D. De Vos

ISBN/ISSN:

Poster

Conference / event / venue

EUROMOF2015

Potsdam am Templiner See (Berlin), Germany

Sunday, 11 October, 2015 to Wednesday, 14 October, 2015

Conference reference

EUROMOF2015