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Investigation of Isolated IrF<sub>5</sub><sup>−</sup>, IrF<sub>6</sub><sup>−</sup> Anions and M[IrF<sub>6</sub>] (M=Na, K, Rb, Cs) Ion Pairs by Matrix‐Isolation Spectroscopy and Relativistic Quantum‐Chemical Calculations.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 34, p. 1, doi. 10.1002/chem.202401015
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Structure and Photophysics of N‐Tolanyl‐phenochalcogenazines and their Radical Cations.
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- Chemistry - A European Journal, 2024, v. 30, n. 19, p. 1, doi. 10.1002/chem.202303782
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Controlling the Activation at Ni<sup>II</sup>−CO<sub>2</sub><sup>2−</sup> Moieties through Lewis Acid Interactions in the Second Coordination Sphere.
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- Chemistry - A European Journal, 2024, v. 30, n. 18, p. 1, doi. 10.1002/chem.202303112
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Rydberg electron stabilizes the charge localized state of the diamine cation.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-023-44526-y
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Toward a correct treatment of core properties with local hybrid functionals.
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- Journal of Computational Chemistry, 2023, v. 44, n. 32, p. 2461, doi. 10.1002/jcc.27211
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A 2,2‐Difluoroimidazolidine Derivative for Deoxyfluorination Reactions: Mechanistic Insights by Experimental and Computational Studies.
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- Chemistry - A European Journal, 2023, v. 29, n. 58, p. 1, doi. 10.1002/chem.202301556
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A Look at Real‐World Transition‐Metal Thermochemistry and Kinetics with Local Hybrid Functionals.
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- Israel Journal of Chemistry, 2023, v. 63, n. 7/8, p. 1, doi. 10.1002/ijch.202200021
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Electrochemistry and Spin‐Crossover Behavior of Fluorinated Terpyridine‐Based Co(II) and Fe(II) Complexes.
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- European Journal of Inorganic Chemistry, 2023, v. 26, n. 19, p. 1, doi. 10.1002/ejic.202300091
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Bimetallic Carbonyl Complexes Based on Iridium and Rhodium: Useful Tools for Hydrodefluorination Reactions.
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- European Journal of Inorganic Chemistry, 2023, v. 26, n. 13, p. 1, doi. 10.1002/ejic.202300099
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Hydrogen Bonding in Platinum Indolylphosphine Polyfluorido and Fluorido Complexes.
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- Chemistry - A European Journal, 2023, v. 29, n. 7, p. 1, doi. 10.1002/chem.202202768
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Hydrogen and Halogen Bonding to Au(I) Fluorido Complexes.
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- European Journal of Inorganic Chemistry, 2023, v. 26, n. 2, p. 1, doi. 10.1002/ejic.202200668
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Unusually Large Effects of Charge‐assisted C−H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of <sup>19</sup>F NMR Shifts versus Thermochemistry.
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- ChemistryOpen, 2022, v. 11, n. 12, p. 1, doi. 10.1002/open.202200146
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Quanteninterferenz in gemischtvalenten Komplexen: Modifikation elektronischer Kopplung durch Substituenteneffekte.
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- Angewandte Chemie, 2022, v. 134, n. 45, p. 1, doi. 10.1002/ange.202211000
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Quantum Interference in Mixed‐Valence Complexes: Tuning Electronic Coupling Through Substituent Effects.
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- Angewandte Chemie International Edition, 2022, v. 61, n. 45, p. 1, doi. 10.1002/anie.202211000
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The Use of Bridging Ligand Substituents to Bias the Population of Localized and Delocalized Mixed‐Valence Conformers in Solution.
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- Chemistry - A European Journal, 2022, v. 28, n. 44, p. 1, doi. 10.1002/chem.202200926
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Synthesis of Intramolecular P/Al‐Based Frustrated Lewis Pairs via Aluminum‐Tin‐Exchange and their Reactivity toward CO<sub>2</sub>.
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- Chemistry - A European Journal, 2022, v. 28, n. 25, p. 1, doi. 10.1002/chem.202200404
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- Article
Investigation of Molecular Iridium Fluorides IrF<sub>n</sub> (n=1–6): A Combined Matrix‐Isolation and Quantum‐Chemical Study.
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- Chemistry - A European Journal, 2022, v. 28, n. 22, p. 1, doi. 10.1002/chem.202104005
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Competition for Hydride Between Silicon and Boron: Synthesis and Characterization of a Hydroborane‐Stabilized Silylium Ion.
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- Chemistry - A European Journal, 2022, v. 28, n. 12, p. 1, doi. 10.1002/chem.202104464
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- Article
Platinum Indolylphosphine Fluorido and Polyfluorido Complexes: An Interplay between Cyclometallation, Fluoride Migration, and Hydrogen Bonding.
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- Chemistry - A European Journal, 2021, v. 27, n. 57, p. 14287, doi. 10.1002/chem.202102451
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Matrix Isolation Spectroscopic and Relativistic Quantum Chemical Study of Molecular Platinum Fluorides PtF<sub>n</sub> (n=1–6) Reveals Magnetic Bistability of PtF<sub>4</sub>.
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- Chemistry - A European Journal, 2021, v. 27, n. 54, p. 13642, doi. 10.1002/chem.202102055
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The Supramolecular Structural Chemistry of Pentafluorosulfanyl and Tetrafluorosulfanylene Compounds.
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- Chemistry - A European Journal, 2021, v. 27, n. 19, p. 6086, doi. 10.1002/chem.202100163
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Tetryl‐Tetrylene Addition to Phenylacetylene.
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- Chemistry - A European Journal, 2021, v. 27, n. 14, p. 4691, doi. 10.1002/chem.202005119
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- Article
Ein neutrales 1,4‐Diborabenzol als π‐Ligand in Actinoidkomplexen.
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- Angewandte Chemie, 2020, v. 132, n. 31, p. 13209, doi. 10.1002/ange.202004501
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Stable Actinide π Complexes of a Neutral 1,4‐Diborabenzene.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 31, p. 13109, doi. 10.1002/anie.202004501
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- Article
C−H and C−F Bond Activation Reactions of Fluorinated Propenes at Rhodium: Distinctive Reactivity of the Refrigerant HFO‐1234yf.
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- Angewandte Chemie, 2019, v. 131, n. 31, p. 10798, doi. 10.1002/ange.201902872
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- Article
C−H and C−F Bond Activation Reactions of Fluorinated Propenes at Rhodium: Distinctive Reactivity of the Refrigerant HFO‐1234yf.
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- Angewandte Chemie International Edition, 2019, v. 58, n. 31, p. 10688, doi. 10.1002/anie.201902872
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- Article
A Spectroscopic and Computationally Minimal Approach to the Analysis of Charge‐Transfer Processes in Conformationally Fluxional Mixed‐Valence and Heterobimetallic Complexes.
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- Chemistry - A European Journal, 2019, v. 25, n. 37, p. 8837, doi. 10.1002/chem.201901200
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- Article
A Silylene–Borane Lewis Pair as a Tool for Trapping a Water Molecule: Silanol Formation and Dehydrogenation.
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- Chemistry - A European Journal, 2019, v. 25, n. 18, p. 4678, doi. 10.1002/chem.201900481
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Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond.
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- WIREs: Computational Molecular Science, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1002/wcms.1378
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Ligand Effects on the Reactivity of [CoX]<sup>+</sup> (X = CN, F, Cl, Br, O, OH) Towards CO<sub>2</sub>: Gas-Phase Generation of the Elusive Cyanoformate by [Co(CN)]<sup>+</sup> and [Fe(CN)]<sup>+</sup>.
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- Topics in Catalysis, 2018, v. 61, n. 7/8, p. 575, doi. 10.1007/s11244-018-0903-8
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Exact Mapping from Many‐Spin Hamiltonians to Giant‐Spin Hamiltonians.
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- Chemistry - A European Journal, 2018, v. 24, n. 18, p. 4689, doi. 10.1002/chem.201705897
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On the Electronic Origin of Remarkable Ligand Effects on the Reactivities of [NiL]<sup>+</sup> Complexes (L=C<sub>6</sub>H<sub>5</sub>, C<sub>5</sub>H<sub>4</sub>N, CN) towards Methane.
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- Chemistry - A European Journal, 2017, v. 23, n. 58, p. 14430, doi. 10.1002/chem.201703767
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- Article
Reactivity of the Sterically Demanding Siloxanediol Mes<sub>2</sub>Si(OH)(μ-O)Si(OH)Mes<sub>2</sub> Towards Water and Ether Molecules.
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- Chemistry - A European Journal, 2017, v. 23, n. 56, p. 13964, doi. 10.1002/chem.201702393
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Metal-Dependent Strengthening and Weakening of M−H and M−C Bonds by an Oxo Ligand: Thermal Gas-Phase Activation of Methane by [OMH]<sup>+</sup> and [MH]<sup>+</sup> (M=Mo, Ti).
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- Chemistry - A European Journal, 2017, v. 23, n. 50, p. 12346, doi. 10.1002/chem.201701615
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- Article
Cover Picture: Insights into trans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes (Chem. Eur. J. 41/2017).
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- Chemistry - A European Journal, 2017, v. 23, n. 41, p. 9700, doi. 10.1002/chem.201701557
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- Article
Insights into trans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes.
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- Chemistry - A European Journal, 2017, v. 23, n. 41, p. 9702, doi. 10.1002/chem.201701751
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- Publication type:
- Article
Insights into trans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes.
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- Chemistry - A European Journal, 2017, v. 23, n. 41, p. 9790, doi. 10.1002/chem.201700844
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- Article
Taming Silicon Congeners of CO and CO<sub>2</sub>: Synthesis of Monomeric Si<sup>II</sup> and Si<sup>IV</sup> Chalcogenide Complexes.
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- Angewandte Chemie, 2017, v. 129, n. 22, p. 6395, doi. 10.1002/ange.201700530
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- Article
Taming Silicon Congeners of CO and CO<sub>2</sub>: Synthesis of Monomeric Si<sup>II</sup> and Si<sup>IV</sup> Chalcogenide Complexes.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 22, p. 6298, doi. 10.1002/anie.201700530
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- Article
An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone.
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- Angewandte Chemie, 2017, v. 129, n. 7, p. 1920, doi. 10.1002/ange.201610498
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- Article
Innenrücktitelbild: An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone (Angew. Chem. 7/2017).
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- Angewandte Chemie, 2017, v. 129, n. 7, p. 1957, doi. 10.1002/ange.201700227
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- Article
An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 7, p. 1894, doi. 10.1002/anie.201610498
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- Article
Inside Back Cover: An Isolable Silicon Dicarbonate Complex from Carbon Dioxide Activation with a Silylone (Angew. Chem. Int. Ed. 7/2017).
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- Angewandte Chemie International Edition, 2017, v. 56, n. 7, p. 1929, doi. 10.1002/anie.201700227
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- Article
Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles.
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- Angewandte Chemie, 2016, v. 128, n. 47, p. 14933, doi. 10.1002/ange.201608829
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- Article
Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 47, p. 14713, doi. 10.1002/anie.201608829
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- Article
Rational Control of Conformational Distributions and Mixed-Valence Characteristics in Diruthenium Complexes.
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- Chemistry - A European Journal, 2016, v. 22, n. 45, p. 16138, doi. 10.1002/chem.201603236
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- Article
Paramagnetic NMR of Phenolic Oxime Copper Complexes: A Joint Experimental and Density Functional Study.
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- Chemistry - A European Journal, 2016, v. 22, n. 43, p. 15328, doi. 10.1002/chem.201602567
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- Article
On the Activation of Methane and Carbon Dioxide by [HTaO]<sup>+</sup> and [TaOH]<sup>+</sup> in the Gas Phase: A Mechanistic Study.
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- Chemistry - A European Journal, 2016, v. 22, n. 30, p. 10581, doi. 10.1002/chem.201601339
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- Article
Construction of Giant-Spin Hamiltonians from Many-Spin Hamiltonians by Third-Order Perturbation Theory and Application to an Fe<sub>3</sub>Cr Single-Molecule Magnet.
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- Chemistry - A European Journal, 2016, v. 22, n. 20, p. 6853, doi. 10.1002/chem.201504896
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- Article
Electron transfer pathways in mixed-valence paracyclophane-bridged bis-triarylamine radical cations.
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- Journal of Computational Chemistry, 2016, v. 37, n. 1, p. 93, doi. 10.1002/jcc.24038
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- Article