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Results: 59

Charafa Souilah, SergioA.V. Jannuzzi, Derya Demirbas, Sergei Ivlev, Marcel Swart, Serena DeBeer, Alicia Casitas
Synthesis of FeIII and FeIV Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano‐Transfer One‐Electron Oxidants
Angew. Chem. Int. Ed., 2022, 61, e202201699
DOI: 10.1002/anie.202201699
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Organometallics, Spectroscopy

Marta Chołuj, Josep M. Luis, Wojciech Bartkowiak, Robert Zaleśny
Infrared Spectra of Hydrogen-Bonded Molecular Complexes Under Spatial Confinement
Front. Chem., 2022, 9, 801426
DOI: 10.3389/fchem.2021.801426
Keywords: Ab initio theory, Computational chemistry, Confined space, Spectroscopy, Supramolecular chemistry

Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, JosepM. Luis, Xavi Ribas
Csp2 –H Amination Reactions Mediated by Metastable Pseudo-O Masked Aryl-CoIII -nitrene Species
Inorg. Chem., 2022, 61, 14075-14085
DOI: 10.1021/acs.inorgchem.2c02111
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Spectroscopy

Annette Grünwald, Bhupendra Goswami, Kevin Breitwieser, Bernd Morgenstern, Martí Gimferrer, FrankW. Heinemann, DajanaM. Momper, ChristopherW.M. Kay, Dominik Munz
Palladium Terminal Imido Complexes with Nitrene Character
J. Am. Chem. Soc., 2022, 144, 8897-8901
DOI: 10.1021/jacs.2c02818
Keywords: Catalysis, Chemical bonding, Density Functional Theory, Real-space analysis, Spectroscopy

Karolina Kamińska, Dominika Iwan, Alex Iglesias-Reguant, Weronika Spałek, Marek Daszkiewicz, Anna Sobolewska, Robert Zaleśny, Elżbieta Wojaczyńska, Stanisław Bartkiewicz
Synthesis, spectroscopic and computational studies of photochromic azobenzene derivatives with 2-azabicycloalkane scaffold
J. Mol. Liq., 2022, 363, 119869
DOI: 10.1016/j.molliq.2022.119869
Keywords: Density Functional Theory, Spectroscopy

Sebastian P. Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
J. Phys. Chem. Lett., 2022, 13, 5963-5968
DOI: 10.1021/acs.jpclett.2c01278
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Arnau Call, Mihaela Cibian, Kosei Yamauchi, Ken Sakai
Visible-light-driven reduction of CO2 to CO in fully aqueous media using a water-soluble cobalt porphyrin
Sustainable Energy Fuels, 2022, 6, 2160-2164
DOI: 10.1039/D2SE00291D
Keywords: Catalysis, Photocatalysis, Photochemistry, Reaction mechanisms, Spectroscopy

Lluís Blancafort, Jun Wang
Stability and optical absorption of a comprehensive virtual library of minimal eumelanin oligomer models
Angew. Chem. Int. Ed., 2021, 60, 18800-18809
DOI: 10.1002/anie.202106289
Keywords: Computational chemistry, Density Functional Theory, Excited states, Photochemistry, 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., 2021, 60, 6752-6756
DOI: 10.1002/anie.202015896
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy

Alexander Brinkmeier, KristianE. Dalle, Lorenzo D’Amore, RolandA. Schulz, Sebastian Dechert, Serhiy Demeshko, Marcel Swart, Franc Meyer
Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions
J. Am. Chem. Soc., 2021, 143, 17751-17760
DOI: 10.1021/jacs.1c08645
Keywords: Density Functional Theory, Excited states, High-valent metal complexes, Oxidation, Spectroscopy

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