GOA06

GOA06

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B/06888/03

Promotor(s)

M. Waroquier

Description

Exploration of fundamental reactions on heterocyclic compounds guided by initio molecular
modelling

Attachments (ZAP restricted field)

GOA 2006 contract (1).pdf

GOA 2006 contract (2).pdf

Project funding (ZAP restricted)

Promotore(n): N. De Kimpe, M. Waroquier, V. Van Speybroeck

Financierende instantie: BOF-GOA

Data: 01/01/2007 to 31/08/2013

Bedrag: €700.000,00

Personeel: B. De Sterck, P. Vansteenkiste, D.D. Claeys, M. Van Houteghem, S. Catak, D. Hertsen, S.L. Moors, A. Van Yperen-De Deyne

Title: Exploration of fundamental reactions on heterocyclic compounds guided by ab initio molecular modeling.

Bedrag: partim CMM

Project publications (A1)

Mi-Kyung Ji, D. Hertsen, D.-H. Yoon, H. Eum, H. Goossens, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe, H.-J. Ha

Nucleophile-Dependent Regio- and Stereoselective Ring Opening of 1-Azoniabicyclo-[3.1.0]hexane Tosylate

Chemistry - An Asian Journal 2014 (9), 1060-1067 (2014)

http://dx.doi.org/10.1002/asia.201301551

E. Pauwels, D.D. Claeys, J. Martins, M. Waroquier, G. Bifulco, V. Van Speybroeck, A. Madder

Accurate prediction of 1H-chemical shifts in interstrand cross-linked DNA

RSC Advances 2013 (3), 3925-3938 (2013)

http://dx.doi.org/10.1039/C3RA22408B

K. Mollet, H. Goossens, N. Piens, S. Catak, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe

Synthesis of 2-Hydroxy-1,4-oxazin-3-ones through Ring Transformation of 3-Hydroxy-4-(1,2-dihydroxyethyl)--lactams and a Study of Their Reactivity

Chemistry - A European Journal 19 (10), 3383-3396 (2013)

http://dx.doi.org/10.1002/chem.201203314

S. Mangelinckx, B. De Sterck, F. Colpaert, S. Catak, J. Jacobs, S. Rooryck, M. Waroquier, V. Van Speybroeck, N. De Kimpe

Diastereoselective aldol reaction of zincated 3-chloro-3-methyl-1- azaallylic anions as key-step in the synthesis of 1,2,3,4- tetrasubstituted 3-chloroazetidines

Journal of Organic Chemistry 77 (7), 3415–3425 (2012)

http://dx.doi.org/10.1021/jo300203t

S. Stankovic, H. Goossens, S. Catak, M. Tezcan, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe

Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized aziridines and azetidines

Journal of Organic Chemistry 77, 3181-3190 (2012)

http://dx.doi.org/10.1021/jo202637a

K. Leus, M. Vandichel, Y-Y Liu, I. Muylaert, J. Musschoot, H. Vrielinck, F. Callens, G.B. Marin, C. Detavernier, Y.Z. Khimyak, M. Waroquier, V. Van Speybroeck, P. Van der Voort

The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene

Journal of Catalysis 285 (1) 196-207 (2012)

http://dx.doi.org/10.1016/j.jcat.2011.09.014

S. Stankovic, M. D'Hooghe, S. Catak, M. Waroquier, V. Van Speybroeck, N. De Kimpe, H-J. Ha

Regioselectivity in the ring opening of non-activated aziridines

Chemical Society Reviews 41, 643-665 (2012)

http://dx.doi.org/10.1039/C1CS15140A

H. Goossens, K. Vervisch, S. Catak, S. Stankovic, M. D'Hooghe, F. De Proft, P. Geerlings, N. De Kimpe, M. Waroquier, V. Van Speybroeck

Reactivity of Activated versus Nonactivated 2-(Bromomethyl)aziridines with respect to Sodium Methoxide: a Combined Computational and Experimental Study

Journal of Organic Chemistry 76 (21), 8698-8709 (2011)

http://dx.doi.org/10.1021/jo201255z

K. Mollet, S. Catak, M. Waroquier, V. Van Speybroeck, M. D'Hooghe, N. De Kimpe

Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines

Journal of Organic Chemistry 76 (20), 8364–8375 (2011)

http://dx.doi.org/10.1021/jo201556t

S. Stankovic, S. Catak, M. D'Hooghe, H. Goossens, K. Abbaspour Tehrani, P. Bogaert, M. Waroquier, V. Van Speybroeck, N. De Kimpe

Synthesis of 3-Methoxyazetidines via an Aziridine to Azetidine Rearrangement and Theoretical Rationalization of the Reaction Mechanism

Journal of Organic Chemistry 76 (7), 2157-2167 (2011)

http://dx.doi.org/10.1021/jo102555r

M. D'Hooghe, S. Catak, S. Stankovic, M. Waroquier, Y. Kim, H-J. Ha, V. Van Speybroeck, N. De Kimpe

Systematic Study of Halide-Induced Ring Opening of 2-Substituted Aziridinium Salts and Theoretical Rationalization of the Reaction Pathways

European Journal of Organic Chemistry 25, 4920-4931 (2010)

http://dx.doi.org/10.1002/ejoc.201000486

S. Catak, M. D'Hooghe, N. De Kimpe, M. Waroquier, V. Van Speybroeck

Intramolecular π−π Stacking Interactions in 2-Substituted N,N-Dibenzylaziridinium Ions and Their Regioselectivity in Nucleophilic Ring-Opening Reactions

Journal of Organic Chemistry 75 (3), 885–896 (2010)

http://dx.doi.org/10.1021/jo902493w

Project related conferences, workshops, meetings & stays

QCB10

Fri, 10/02/2012

Participants: T. De Meyer, D. Hertsen, S. Catak, K. Lejaeghere

SimBioMa

Wed, 28/09/2011 to Sat, 01/10/2011

Participants: S. Catak

CPMD 2011

Mon, 05/09/2011 to Fri, 09/09/2011

Participants: S. Catak

WATOC 2011

Sun, 17/07/2011 to Fri, 22/07/2011

Participants: S. Catak, A. Ghysels, J. Van der Mynsbrugge

ACS Spring 2010 National Meeting & Exposition

Tue, 16/03/2010 to Thu, 25/03/2010

Participants: B. De Sterck, S. Catak

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Promotor(s)

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Attachments (ZAP restricted field)

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Project publications (A1)

Project related conferences, workshops, meetings & stays

Postscript First

Postscript Second

Postscript Third

Preface First

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GOA06

Primary tabs

Content

SAP ref.

Promotor(s)

Description

Attachments (ZAP restricted field)

Project funding (ZAP restricted)

Project publications (A1)

Project related conferences, workshops, meetings & stays

Postscript First

Postscript Second

Postscript Third

Preface First

Preface Second

Preface Third