Trabajos de Marcel Swart

Chemistry


  Listando 30 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
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Article A Unified Framework for Understanding Nucleophilicity and Protophilicity in the S(N)2/E2 Competition Vermeeren, Pascal; Hansen, Thomas; Jansen, Paul; Swart, Marcel; Hamlin, Trevor A.; Bickelhaupt, F. Matthias CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2020) DOI / 10.1002/chem.202003831 Green published, Hybrid, Green submitted
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Review Nucleophilic Substitution (S(N)2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent Hamlin, Trevor A.; Swart, Marcel; Bickelhaupt, F. Matthias CHEMPHYSCHEM 1439-4235 (2018) DOI / 10.1002/cphc.201701363 Green published, Gold other
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Article A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocyclic Ligand Perez, Ines Monte; Engelmann, Xenia; Lee, Yong-Min; Yoo, Mi; Kumaran, Elumalai; Farquhar, Erik R.; Bill, Eckhard; England, Jason; Nam, Wonwoo; Swart, Marcel; Ray, Kallol ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2017) DOI / 10.1002/anie.201707872 Green accepted
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Article Sc3+-Promoted O-O Bond Cleavage of a (mu-1,2-Peroxo)diiron(III) Species Formed from an Iron(11) Precursor and O-2 to Generate a Complex with an Fe-2(IV)(mu-O)(2) Core Banerjee, Saikat; Draksharapu, Apparao; Crossland, Patrick M.; Fan, Ruixi; Guo, YiSong; Swart, Marcel; Que, Lawrence, Jr. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2020) DOI / 10.1021/jacs.9b12081
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Article Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-Bonding Groups Rajabimoghadam, Khashayar; Darwish, Yousef; Bashir, Umyeena; Pitman, Dylan; Eichelberger, Sidney; Siegler, Maxime A.; Swart, Marcel; Garcia-Bosch, Isaac JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2018) DOI / 10.1021/jacs.8b08748 Green accepted
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Article Sequential oxidations of phenylchalcogenides by H2O2: insights into the redox behavior of selenium via DFT analysis Bortoli, Marco; Bruschi, Matteo; Swart, Marcel; Orian, Laura NEW JOURNAL OF CHEMISTRY 1144-0546 (2020) DOI / 10.1039/c9nj06449d
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Article Bond orders in metalloporphyrins Swart, Marcel THEORETICAL CHEMISTRY ACCOUNTS 1432-881X (2020) DOI / 10.1007/s00214-020-02667-z
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Article Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios D'Amore, Lorenzo; Belpassi, Leonardo; Klein, Johannes E. M. N.; Swart, Marcel CHEMICAL COMMUNICATIONS 1359-7345 (2020) DOI / 10.1039/d0cc04995f Green published
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Article The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairs Castro, Abril C.; Swart, Marcel; Guerra, Celia Fonseca PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2017) DOI / 10.1039/c7cp00397h
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Article Transient Formation and Reactivity of a High-Valent Nickel(IV) Oxido Complex Padamati, Sandeep K.; Anielone, Davide; Draksharapu, Apparao; Primi, Gloria; Martin, David J.; Tromp, Moniek; Swart, Marcel; Browne, Wesley R. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2017) DOI / 10.1021/jacs.7b04158 Green published, Hybrid
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Article Rotating Iron and Titanium Sandwich Complexes Vlahovic, Filip; Gruden, Maja; Swart, Marcel CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2018) DOI / 10.1002/chem.201704829 Bronze, Green accepted
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Article Density functional approximations for consistent spin and oxidation states of oxoiron complexes Vlahovic, Filip; Gruden, Maja; Stepanovic, Stepan; Swart, Marcel INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 0020-7608 (2019) DOI / 10.1002/qua.26121
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Article Computational NMR Spectra of o-Benzyne and Stable Guests and Their Hemicarceplexes Castro, Abril C.; Romero-Rivera, Adrian; Osuna, Silvia; Houk, K. N.; Swart, Marcel CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2020) DOI / 10.1002/chem.201904756 Green accepted
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Article Modulation of a mu-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions Brinkmeier, Alexander; Dalle, Kristian E.; D'Amore, Lorenzo; Schulz, Roland A.; Dechert, Sebastian; Demeshko, Serhiy; Swart, Marcel; Meyer, Franc JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2021) DOI / 10.1021/jacs.1c08645
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Article Lewis versus Bronsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation Steen, Jorn D.; Stepanovic, Stepan; Parvizian, Mahsa; de Boer, Johannes W.; Hage, Ronald; Chen, Juan; Swart, Marcel; Gruden, Maja; Browne, Wesley R. INORGANIC CHEMISTRY 0020-1669 (2019) DOI / 10.1021/acs.inorgchem.9b02737 Green published, Hybrid
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Article Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs Stasyuk, Olga A.; Sola, Miquel; Swart, Marcel; Fonseca Guerra, Celia; Krygowski, Tadeusz Marek; Szatylowicz, Halina CHEMPHYSCHEM 1439-4235 (2020) DOI / 10.1002/cphc.202000434
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Article Electrochemical Polymerization of Iron(III) Polypyridyl Complexes through C-C Coupling of Redox Non-innocent Phenolato Ligands Unjaroen, Duenpen; Swart, Marcel; Browne, Wesley R. INORGANIC CHEMISTRY 0020-1669 (2017) DOI / 10.1021/acs.inorgchem.6b02378
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Article The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2 Stepanovic, S.; Angelone, D.; Gruden, M.; Swart, M. ORGANIC & BIOMOLECULAR CHEMISTRY 1477-0520 (2017) DOI / 10.1039/c7ob01814b Gold other, Green published
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Article Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O-2 at an Iron(II)-Cyclam Center Kass, Dustin; Corona, Teresa; Warm, Katrin; Braun-Cula, Beatrice; Kuhlmann, Uwe; Bill, Eckhard; Mebs, Stefan; Swart, Marcel; Dau, Holger; Haumann, Michael; Hildebrandt, Peter; Ray, Kallol JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2020) DOI / 10.1021/jacs.9b13756
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Article The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States Stepanovic, Stepan; Zlatar, Matija; Swart, Marcel; Gruden, Maja JOURNAL OF CHEMICAL INFORMATION AND MODELING 1549-9596 (2019) DOI / 10.1021/acs.jcim.8b00870 Green accepted
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Article H2O2 Oxidation by Fe-III-OOH Intermediates and Its Effect on Catalytic Efficiency Chen, Juan; Draksharapu, Apparao; Angelone, Davide; Unjaroen, Duenpen; Padamati, Sandeep K.; Hage, Ronald; Swart, Marcel; Duboc, Carole; Browne, Wesley R. ACS CATALYSIS 2155-5435 (2018) DOI / 10.1021/acscatal.8b02326 Green published, Hybrid
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Article Four-component relativistic P-31 NMR calculations for trans-platinum(II) complexes: importance of the solvent and dynamics in spectral simulations Castro, Abril C.; Fliegl, Heike; Cascella, Michele; Helgaker, Trygve; Repisky, Michal; Komorovsky, Stanislav; Angeles Medrano, Maria; Quiroga, Adoracion G.; Swart, Marcel DALTON TRANSACTIONS 1477-9226 (2019) DOI / 10.1039/c9dt00570f Green accepted
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Article Stable, but still reactive - investigations on the effects of Lewis acid binding on copper nitrene intermediates Warm, Katrin; Perez, Ines Monte; Kuhlmann, Uwe; Hildebrandt, Peter; Farquhar, Erik; Swart, Marcel; Ray, Kallol ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE 0044-2313 (2021) DOI / 10.1002/zaac.202100092 Hybrid
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Article Why the Flavin Adenine Dinucleotide (FAD) Cofactor Needs To Be Covalently Linked to ComplexII of the Electron-Transport Chain for the Conversion of FADH(2) into FAD Dourado, Daniel F. A. R.; Swart, Marcel; Carvalho, Alexandra T. P. CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2018) DOI / 10.1002/chem.201704622 Green published, Gold other
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Article Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide Engelmann, Xenia; Malik, Deesha D.; Corona, Teresa; Warm, Katrin; Farquhar, Erik R.; Swart, Marcel; Nam, Wonwoo; Ray, Kallol ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2019) DOI / 10.1002/anie.201812758
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Article Dealing with Spin States in Computational Organometallic Catalysis Swart, Marcel NEW DIRECTIONS IN THE MODELING OF ORGANOMETALLIC REACTIONS 1436-6002 (2020) DOI / 10.1007/3418_2020_49 Green published
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Article Indirect evidence for a Ni-III-oxyl oxidant in the reaction of a Ni-II complex with peracid Pirovano, Paolo; Berry, Abigail R.; Swart, Marcel; McDonald, Aidan R. DALTON TRANSACTIONS 1477-9226 (2018) DOI / 10.1039/c7dt03316h
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Article Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism Merlini, Maria Letizia; Britovsek, George J. P.; Swart, Marcel; Belanzoni, Paola ACS CATALYSIS 2155-5435 (2018) DOI / 10.1021/acscatal.7b03559 Green accepted
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Article A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C-H bond Oxidation Reactions Warm, Katrin; Paskin, Alice; Kuhlmann, Uwe; Bill, Eckhard; Swart, Marcel; Haumann, Michael; Dau, Holger; Hildebrandt, Peter; Ray, Kallol ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2021) DOI / 10.1002/anie.202015896 Green published, Hybrid
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Article Directed Hydroxylation of sp(2) and sp(3) C-H Bonds Using Stoichiometric Amounts of Cu and H2O2 Trammell, Rachel; D'Amore, Lorenzo; Cordova, Alexandra; Polunin, Pavel; Xie, Nan; Siegler, Maxime A.; Belanzoni, Paola; Swart, Marcel; Garcia-Bosch, Isaac INORGANIC CHEMISTRY 0020-1669 (2019) DOI / 10.1021/acs.inorgchem.9b00901 Green accepted

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