Center for Molecular Modeling - J. Lauwaert

Facile synthesis of cooperative acid-base catalysts by clicking cysteine and cysteamine on an ethylene-bridged periodic mesoporous organosilica

kevin — Thu, 15 Oct 2015 15:13:43 +0000

J. Ouwehand, J. Lauwaert, D. Esquivel, K. Hendrickx, V. Van Speybroeck, J.W. Thybaut, P. Van der Voort

European Journal of Inorganic Chemistry

2016, 13-14, 2144-2151

2016

Abstract

A Periodic Mesoporous Organosilica (PMO) containing ethylene bridges was functionalized in order to obtain a series of cooperative acid-base catalysts. A straightforward, single-step procedure was devised to immobilize cysteine and cysteamine on the support material via a photoinitiated thiol-ene click reaction. Likewise, PMO materials capped with hexamethyldisilazane (HMDS) were used to support both compounds. This resulted in different materials, where the amine site was promoted by carboxylic acid groups, surface silanol groups or both. The catalysts were tested in the aldol reaction of 4-nitrobenzaldehyde and acetone. It was found that silanol groups have a stronger promoting effect on the amine than the carboxylic acid group. The highest turnover frequency (TOF) was obtained for an amine functionalized material which only contained silanol promoting sites. The loading of the active sites also has a significant effect on the activity of the catalysts, which was rationalized based on a computational study.

DOI

http://dx.doi.org/10.1002/ejic.201501179

Private attachment

16-Eur-J-Inorg-Chem-xx(x)-Ouwehand.pdf

Accelerating materials screening with machine learning: The case study of silicon

msluydts — Wed, 23 Jan 2019 20:50:08 +0000

M. Sluydts, M. Larmuseau, J. Lauwaert, S. Cottenier

ISBN/ISSN:

Talk

Conference / event / venue

34th winter school in theoretical chemistry: Machine Learning in Theoretical Chemistry

Helsinki, Finland

Monday, 10 December, 2018 to Thursday, 13 December, 2018

The road to accuracy: machine-learning-accelerated silicon ab initio simulations

msluydts — Wed, 23 Jan 2019 20:41:55 +0000

M. Sluydts, J. Lauwaert, S. Cottenier

ISBN/ISSN:

Talk

Conference / event / venue

Okayama University seminar

Okayama, Japan

Thursday, 22 November, 2018

The road to accuracy: machine-learning-accelerated silicon ab initio simulations

msluydts — Wed, 23 Jan 2019 20:41:02 +0000

M. Sluydts, J. Lauwaert, S. Cottenier

ISBN/ISSN:

Invited talk

Conference / event / venue

Si forum 2018

Okayama, Japan

Monday, 19 November, 2018 to Wednesday, 21 November, 2018

Voids in germanium wafers: shape prediction and shape determination

wim — Wed, 08 Mar 2017 08:27:38 +0000

Voids in germanium wafers: shape prediction and shape determination

wim — Tue, 08 Mar 2016 08:38:50 +0000

Probing interactions between rare-earth ions in a Cs2NaY1-xErxF6 concentration series, a model system for wide-bandgap solids

wim — Mon, 17 Oct 2011 11:48:45 +0000

H. Vrielinck, I. Izeddin, T. Gregorkiewicz, H. De Cooman, F. Loncke, F. Callens, J. Lauwaert, P. Clauws

Talk

Conference / event / venue

E-MRS 2005 Spring Meeting

Strasbourg, France

Tuesday, 31 May, 2005 to Friday, 3 June, 2005