Results: 46
Torsten Ampßler, Georg Monsch, Jens Popp, Tobias Riggenmann, Pedro Salvador, Daniel Schröder, Peter Kluefers
Not Guilty on Every Count: the ‘Non‐Innocent’ Nitrosyl Ligand in the Framework of IUPAC’s Oxidation‐State Formalism
Angew. Chem. Int. Ed., 2020, 59, 12381-12386
DOI: 10.1002/anie.202003122Keywords: Chemical bonding, Computational chemistry, Real-space analysis, Spectroscopy
Kallol Ray, Katrin Warm, Alice Paskin, Uwe Kuhlmann, Eckhard Bill, Marcel Swart, Michael Haumann, Holger Dau, Peter Hildebrandt
A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C‐H bond Oxidation Reactions
Angew. Chem. Int. Ed., 2020, [], ASAP-
DOI: 10.1002/anie.202015896Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy
Carles Fuertes-Espinosa, Cristina García-Simón, Míriam Pujals, Marc Garcia-Borràs, Laura Gómez, Teodor Parella, Judit Juanhuix, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas
Supramolecular Fullerene Sponges as Catalytic Masks for Regioselective Functionalization of C60
Chem, 2020, 6, 169-186
DOI: 10.1016/j.chempr.2019.10.010Keywords: Confined space, Fullerenes, Nanocages, Spectroscopy, Supramolecular chemistry
Abril Castro, Adrian Romero-Rivera, Sílvia Osuna, K. N. Houk, Marcel Swart
COMPUTATIONAL NMR SPECTRA OF o‐BENZYNE AND STABLE GUESTS AND THEIR HEMICARCEPLEXES
Chem. Eur. J., 2020, 26, 2626-2634
DOI: 10.1002/chem.201904756Keywords: Computational chemistry, Confined space, Nanocages, Spectroscopy, Supramolecular chemistry
Valeria Dantignana, Anna Company, Miquel Costas
Oxoiron(V) Complexes of Relevance in Oxidation Catalysis of Organic Substrates
Isr. J. Chem., 2020, 60, 1004-1018
DOI: 10.1002/ijch.201900161Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy, Sustainable Catalysis
Saikat Banerjee, Apparao Draksharapu, Patrick Crossland, Ruixi Fan, Yisong Guo, Marcel Swart, Lawrence Que
Sc3+-promoted O–O bond cleavage of a (μ-1,2-peroxo)diiron(III) species formed from an iron(II) precursor and O2 to generate a complex with an FeIV2(μ-O)2 core
J. Am. Chem. Soc., 2020, 142, 4285-4297
DOI: 10.1021/jacs.9b12081Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy
Dustin Kass, Teresa Corona, Katrin Warm, Beatrice Braun-Cula, Uwe Kuhlmann, Eckhard Bill, Stefan Mebs, Marcel Swart, Holger Dau, Michael Haumann, Peter Hildebrandt, Kallol Ray
Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O2 at an Iron(II)-Cyclam Center
J. Am. Chem. Soc., 2020, 142, 5924-5928
DOI: 10.1021/jacs.9b13756Keywords: Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy
Maria A. Trachsel, Susan Blaser, Simon Lobsiger, Luca Siffert, Hans-Martin Frey, Lluís Blancafort, Samuel Leutwyler
Locating Cytosine Conical Intersections by Laser Experiments andAb Initio Calculations
J. Phys. Chem. Lett., 2020, [], 3203-3210
DOI: 10.1021/acs.jpclett.0c00779Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy
Borys Ośmiałowski, Elizaveta F. Petrusevich, Magda A. Antoniak, Izabela Grela, Mohammed A. Bin Jassar, Marcin Nyk, Josep M. Luis, Beata Jędrzejewska, Robert Zaleśny, Denis Jacquemin
Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes
J. Phys. Chem. Lett., 2020, 11, 5920-5925
DOI: 10.1021/acs.jpclett.0c01438Keywords: Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy
Pau Besalú-Sala, Sebastian P. Sitkiewicz, Pedro Salvador, Eduard Matito, Josep M. Luis
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Phys. Chem. Chem. Phys., 2020, 22, 11871-11880
DOI: 10.1039/D0CP01291BKeywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy