Ab initio molecular modeling of
- Organic reactions in solution
- Biological reactions in proteins
- Reactivity of heterocyclic systems
- Reactions on surfaces
- Polymer kinetics
Saron Catak
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Published
2020
Cation−π Interactions Accelerate the Living Cationic Ring-Opening Polymerization of Unsaturated 2-Alkyl-2-oxazolines , , Macromolecules , 53, 10, 3832-3846 , 2020 , IF: 5.997 , 5/87 [Q1]
2018
Theoretical Insight into the Regioselective Ring-Expansions of Bicyclic Aziridinium Ions , , Organic & Biomolecular Chemistry , 16 (5), 796-806 , 2018 , IF: 3.564 , 14/59 [Q1] , [+]
Use of 3-Hydroxy-4-(trifluoromethyl)azetidin-2-ones as Building Blocks for the Preparation of Trifluoromethyl-Containing Aminopropanes, 1,3-Oxazinan-2-ones, Aziridines, and 1,4-Dioxan-2-ones , , Synthesis-Stuttgart , 50, 1439-1456 , 2018 , IF: 2.650 , 22/59 [Q2] , [+]
2017
Asymmetric synthesis of 3,4-disubstituted 2-(trifluoromethyl)pyrrolidines through rearrangement of chiral 2-(2,2,2-trifluoro-1-hydroxyethyl)azetidines , , Journal of Organic Chemistry , 82 (19), 10092–10109 , 2017 , IF: 4.849 , 8/59 [Q1] , [+]
Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions , , Chemical Science , 8 (4), 3098-3108 , 2017 , IF: 8.668 , 17/166 [Q1] , [+]
Tandem addition of phosphite nucleophiles across unsaturated nitrogen-containing systems: mechanistic insights on regioselectivity , , Journal of Organic Chemistry , 82 (1), 188–201 , 2017 , IF: 4.849 , 8/59 [Q1] , [+]
2016
Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: A computational approach , , European Polymer Journal , 83, 67–76 , 2016 , IF: 3.485 , 13/85 [Q1] , [+]
Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia , , Journal of Organic Chemistry , 81 (4), 1635-1644 , 2016 , IF: 4.785 , 7/59 [Q1] , [+]
2015
PPV Polymerization via the Gilch Route: Diradical Character of Monomers , , Chemistry - A European Journal , 21, 19176-19185 , 2015 , IF: 5.771 , 24/163 [Q1] , [+]
Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: Detailed understanding of copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines , , Journal of Polymer Science Part A: Polymer Chemistry , 7 (17), 2711-2719 , 2015 , IF: 3.113 , 4/85 [Q1] , [+]
Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA-1 , , European Journal of Organic Chemistry , 2015 (6), 1211–1217 , 2015 , IF: 3.068 , 17/59 [Q2] , [+]
On the Possibility of [1,5] Sigmatropic Shifts in Bicyclo[4.2.0]octa-2,4-dienes , , Journal of Organic Chemistry , 80 (5) 2609-2620 , 2015 , IF: 4.785 , 7/59 [Q1] , [+]
Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer , , Polymer Chemistry , 6, 514-518 , 2015 , IF: 5.687 , 4/85 [Q1] , [+]
2013
Cationic ring-opening polymerization of 2-propyl-2-oxazolines: Understanding structural effects on polymerization behavior based on molecular modeling , , ACS Macro Letters , 2, 651-654 , 2013 , IF: 5.242 , 6/82 [Q1] , [+]
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 , IF: 5.696 , 22/148 [Q1] , [+]
Diphosphonylation of Aromatic Diazaheterocycles and Theoretical Rationalization of Product Yields , , European Journal of Organic Chemistry , 2013 (6), 1058-1067 , 2013 , IF: 3.154 , 14/58 [Q1] , [+]
2012
Solvent-Catalyzed Ring-Chain-Ring Tautomerization in Axially Chiral Compounds , , Chemistry - A European Journal , 18 (40), 12725-12732 , 2012 , IF: 5.831 , 21/152 [Q1] , [+]
Free radical polymerization of ethyl methacrylate and ethyl alpha-hydroxy methacrylate: A computational approach to the propagation kinetics , , Polymer , 53 (15), 3211-3219 , 2012 , IF: 3.379 , 15/83 [Q1] , [+]
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 , IF: 4.564 , 9/55 [Q1] , [+]
Solvent-controlled selective transformation of 2-Bromomethyl-2-methylaziridines to functionalized aziridines and azetidines , , Journal of Organic Chemistry , 77, 3181-3190 , 2012 , IF: 4.564 , 9/55 [Q1] , [+]
Regioselectivity in the ring opening of non-activated aziridines , , Chemical Society Reviews , 41, 643-665 , 2012 , IF: 24.892 , 2/152 [Q1] , [+]
2011
Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations , , Angewandte Chemie int. Ed. , 50 (50) 11990–11993 , 2011 , IF: 13.455 , 7/152 [Q1] , [+]
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 , IF: 4.450 , 9/56 [Q1] , [+]
Competitive Reactions of Organophosphorus Radicals on Coke Surfaces , , Chemistry - A European Journal , 17 (43), 12027–12036 , 2011 , IF: 5.925 , 18/152 [Q1] , [+]
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 , IF: 4.450 , 9/56 [Q1] , [+]
Furan-Oxidation-Triggered Inducible DNA Cross-Linking: Acyclic Versus Cyclic Furan-Containing Building Blocks—On the Benefit of Restoring the Cyclic Sugar Backbone , , Chemistry - A European Journal , 17 (25), 6940-6953 , 2011 , IF: 5.925 , 18/152 [Q1] , [+]
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 , IF: 4.450 , 9/56 [Q1] , [+]
2010
Opposite Regiospecific Ring Opening of 2-(Cyanomethyl)aziridines by Hydrogen Bromide and Benzyl Bromide: Experimental Study and Theoretical Rationalization , , Journal of Organic Chemistry , 75 (13), 4530–4541 , 2010 , IF: 4.002 , 8/56 [Q1] , [+]
Kinetic and Mechanistic Study on p-Quinodimethane Formation in the Sulfinyl Precursor Route for the Polymerization of Poly(p-phenylenevinylene) (PPV) , , Macromolecules , 43 (18), 7424–7433 , 2010 , IF: 4.838 , 5/79 [Q1] , [+]
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 , IF: 4.002 , 8/56 [Q1] , [+]
Comparative study of various normal mode analysis techniques based on partial Hessians , , Journal of Computational Chemistry , 31 (5), 994-1007 , 2010 , IF: 4.050 , 28/147 [Q1] , [+]
A Theoretical Study of the Mechanism of the Desymmetrization of Cyclic meso-Anhydrides by Chiral Amino Alcohols , , ChemCatChem , 2 (9), 1122-1129 , 2010 , IF: 3.345 , 36/127 [Q2] , [+]
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 , IF: 3.206 , 13/56 [Q1] , [+]
2009
Nucleophile-dependent regioselective ring opening of 2-substituted N,N-dibenzylaziridinium ions: bromideversushydride , , Chemical Communications , (18), 2508-2510 , 2009 , IF: 5.504 , 15/137 [Q1] , [+]
B publications
2014
Reactivity of Aziridinium Salts in Different Solvents Unraveled by a Combined Theoretical and Experimental Approach , , Springer [De Proft, Frank, Geerlings, Paul (Eds.)] , ISBN 9783642451485 , 2014
2016
The CROP reaction of 2-oxazolines in silico , , Macro 2016 , Istanbul, Turkey , Sun, 17/07/2016 to Thu, 21/07/2016
2015
Solvation and primary structure effects on the deamidation of asparaginyl residues in peptides , , 250th ACS National Meeting & Exposition - Division of Computers in Chemistry (COMP) , Boston, MA, USA , COMP 393 , Sun, 16/08/2015 to Thu, 20/08/2015
Computational insight into the polymerization of conjugated electroluminescent polymer PPV: Diradical character of monomers and dimers , , 250th ACS National Meeting & Exposition - Division of Catalysis Science and Technology (CATL) , Boston, MA, USA , Sun, 16/08/2015 to Thu, 20/08/2015
2014
Thermal Equilibration of Endiandric Acids and the [1,5] Sigmatropic Shift in Bicyclo[4.2.0]octa-2,4-dienes , , MOLCHEM2014 , Istanbul, Turkey , Fri, 19/12/2014
Cationic ring-opening polymerization of 2-propyl-2-oxazolines: understanding structural effects on polymerization behavior based on molecular modeling , , 248th National Meeting of the American-Chemical-Society (ACS 2014 ) , San Francisco, CA , Sun, 10/08/2014 to Thu, 14/08/2014
Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity , , 12th Chemistry Conference for Young Scientists , Blankenberge, Belgium , Thu, 27/02/2014 to Fri, 28/02/2014
2013
Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity , , 17th Sigma-Aldrich Organic Synthesis Meeting , Blankenberge, Belgium , Thu, 05/12/2013 to Fri, 06/12/2013
Kinetic and Mechanistic Study on the radical PPV polymerization via the Gilch route including diradical character of different monomers and dimers , , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
2012
An REMD and QM/MM study into the sequence effect on asparagine deamidation , , Enhancing Organocatalysis by Joining Advanced Theorectical and Experimental Approches , Lugano, Zwitseland , p. 9-10 , Wed, 13/06/2012 to Fri, 15/06/2012
Effect of the (n +1) residue on peptide deamidation , , ACS Spring 2012 National Meeting & Exposition , San Diego, USA , Sun, 25/03/2012 to Thu, 29/03/2012
2010
QM Metadynamics Study on Peptide Deamidation , , Chemical Physics Congress-IX , Cesme, Izmir, Turkey , Thu, 14/10/2010 to Sat, 16/10/2010
QM metadynamics study on asparagine deamidation in proteins , , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA , Wed, 17/03/2010 to Thu, 25/03/2010
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , , ACS Spring 2010 National Meeting & Exposition , San Francisco, California, USA , Wed, 17/03/2010 to Thu, 25/03/2010
DFT-based Elucidation of Asparagine Deamidation in Peptides and Proteins , , Quantum Chemistry in Belgium 9th edition (QCB9) , Louvain-la-Neuve, Belgium , Tue, 26/01/2010
2018
Towards an understanding of the role of π-cation interactions in accelerating living cationic ring-opening polymerization of unsaturated alkyl-2-oxazolines , , Cecam Workshop - Frontiers and challenges of computing metals for biochemical, medical and technological applications , Paris, France , Wed, 11/07/2018 to Fri, 13/07/2018
2016
The cationic ring opening of 2-oxazolines: a theoretical rationalisation , , Chemical Research in Flanders , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Stereoselectivity in furfuryl cation (4+3) cycloadditions , , ECHC 2016 XXVII European Colloquium on Heterocyclic Chemistry , Amsterdam, Netherlands , Sun, 03/07/2016 to Wed, 06/07/2016
2014
Theoretical Rationalization of the Propagation Rate Order of 2-Methyl-2-oxazoline and a Methyl Ester Functionalized 2-Oxazoline in Cationic Ring-opening Polymerizations , , XIth Chemical Physics Congress (CPC-XI) , Istanbul, Turkey , Fri, 17/10/2014 to Sat, 18/10/2014
Theoretical Rationalization of the Cationic Ring-opening Polymerization of a Methyl Ester Functionalized 2-Oxazoline Monomer , , Annual IAP Meeting (P7/05) , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
PPV Polymerization via the Gilch Route: Effect of Diradical Character of Monomers and Dimers , , Promoting Female excellence in Theoretical and Computational Chemistry II , Oslo, Norway , Fri, 13/06/2014 to Mon, 16/06/2014
2013
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV , , Structure-property relationships of molecular precursors to organic electronics , Lausanne, Switzerland , Tue, 22/10/2013 to Fri, 25/10/2013
Computational Rationalization of the Ring Transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams , , 44th IUPAC World Chemistry Congress , Istanbul, Turkey , Sun, 11/08/2013 to Fri, 16/08/2013
DFT calculations on Aziridines within the supermolecule approach , , MolSim-2013 , Amsterdam, The Netherlands , Mon, 07/01/2013 to Fri, 18/01/2013
2012
DFT calculations on Aziridines within the supermolecule approach , , Theory and Applications of Comoutational Chemistry (TACC-2012) , Pavia, Italy , Sun, 02/09/2012 to Fri, 07/09/2012
Selective Transformation of 2-Bromomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines , , BOSS XIII - Belgian Organic Synthesis Symposium , KU Leuven Belgium , Sun, 15/07/2012 to Fri, 20/07/2012
Computational Study on the Formation of N-spiro bis-Aziridinium Ions and Their Nucleophile-induced Ring Opening Reactions , , QCB10 , Brussels, Belgium , Fri, 10/02/2012
2011
Selective Transformation of 2-Halomethyl-2-Methylaziridines to Functionalized Aziridines and Azetidines , , 15th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium , Thu, 01/12/2011 to Fri, 02/12/2011
Stereoselective synthesis of cis-3,4-disubstituted piperidines through ring transformation of 2-(2-mesyloxyethyl)azetidines , , 15th Sigma-Aldrich Organic Synthesis Meeting , Spa, Belgium , Thu, 01/12/2011 to Fri, 02/12/2011
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV , , Belgium Science Policy (Belspo)–Annual Meeting for Interuniversity Attraction Poles (IUAP) , Leuven, Belgium , Mon, 21/11/2011 to Tue, 22/11/2011
Peptide Deamidation: Effect of Neighboring Residues , , Conference on Molecular Simulations in Biosystems and Material Science (SimBioMa) , Konstanz, Germany , Wed, 28/09/2011 to Sat, 01/10/2011
Deamidation of Peptides: Succinimide Hydrolysis Pathways , , CPMD 2011 , Barcelona, Spain , Mon, 05/09/2011 to Fri, 09/09/2011
Reactivity of Three-membered Heterocyclic Rings with respect to Sodium Methoxide , , 14th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Athens, Greece , Mon, 29/08/2011 to Fri, 02/09/2011
Competitive Pathways For Peptide Deamidation , , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Sun, 17/07/2011 to Fri, 22/07/2011
Modeling Ring-chain-ring Tautomerization of N-(o-aryl)-4-Hydroxy-2-oxazolidinone Derivatives , , Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) , Santiago de Compostela, Spain , Sun, 17/07/2011 to Fri, 22/07/2011
2010
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , Wed, 30/06/2010 to Sat, 03/07/2010
QM Metadynamics Study on Succinimide Hydrolysis , , Multiscale Molecular Modelling: Molecular Dynamics, Computational Statistical Mechanics, and Simulation Algorithms , Edinburgh, Scotland , Wed, 30/06/2010 to Sat, 03/07/2010
2009
QM/MM Meta-Dynamics Study of Asparagine Deamidation in Proteins , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations as a model for amide hydrolysis in proteins , , 13th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT09) , Lyon, France , Mon, 31/08/2009 to Fri, 04/09/2009
Elucidation of the acetamide hydrolysis mechanism using QM metadynamics simulations , , 13th ICQC congres , Helsinki, Finland , Mon, 22/06/2009 to Sat, 27/06/2009
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Preface First
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