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Results: 25

Slavko Radenković, Miquel Solà
Aromaticity of Osmaacenes in Their Lowest-Lying Singlet and Triplet States
Inorg. Chem., 2022, 62, 9578-9588
DOI: 10.1021/acs.inorgchem.3c01029
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Manuel Garcia Basallote, Carmen E. Castillo, Ilaria Gamba, Laia Vicens, Martin Clémancey, Jean-Marc Latour, Miquel Costas
Spin state tunes oxygen atom transfer towards FeIVO formation in FeII complexes
Chem. Eur. J., 2021, 27, 4946-4954
DOI: 10.1002/chem.202004921
Keywords: Spin states

Lorenzo D’Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart
Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios
Chem. Commun. , 2020, 56, 12146-12149
DOI: 10.1039/d0cc04995f
Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spin states

Filip Vlahovic, Maja Gruden, Stepan Stepanovic, Marcel Swart
Density functional approximations for consistent spin and oxidation states of oxoiron complexes
Int J Quantum Chem, 2020, 120, e26121
DOI: 10.1002/qua.26121
Keywords: Density Functional Theory, High-valent metal complexes, Spin states

Marcel Swart
Dealing with spin states in computational organometallic catalysis
Top. Organomet. Chem, 2020, 67, 191-226
DOI: 10.1007/3418_2020_49
Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Reaction mechanisms, Spin states

Stepan Stepanovic, Matija Zlatar, Marcel Swart, Maja Gruden
The Irony of Manganocene – An Interplay Between the Jahn-Teller Effect and Close Lying Electronic and Spin States
J. Chem. Inf. Model., 2019, 59, 1806-1810
DOI: 10.1021/acs.jcim.8b00870
Keywords: Chemical bonding, Computational chemistry, Supramolecular chemistry, Spin states

Ouissam El Bakouri, Marc Garcia-Borràs, Rosa M. Girón, Salvatore Filippone, Nazario Martín, Miquel Solà
On the regioselectivity of the Diels–Alder cycloaddition to C₆₀ in high spin states
Phys. Chem. Chem. Phys., 2018, 20, 11577-11585
DOI: 10.1039/C7CP07965F
Keywords: Aromaticity, Cycloaddition, Density Functional Theory, Fullerenes, Spin states

Erik Andris, Rafael Navrátil, Juraj Jašík, Terencio Thibault, Martin Srnec, Miquel Costas, Jana Roithová
Chasing the Evasive Fe═O Stretch and the Spin State of the Iron(IV)–Oxo Complexes by Photodissociation Spectroscopy
J. Am. Chem. Soc., 2017, 139, 2757-2765
DOI: 10.1021/jacs.6b12291
Keywords: Spin states

S. Stepanović, Davide Angelone, M. Gruden, Marcel Swart
The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O₂
Org. Biomol. Chem., 2017, 15, 7860-7868
DOI: 10.1039/c7ob01814b
Keywords: Spin states

Marcel Swart, Maja Gruden
Spinning around in Transition-Metal Chemistry
Acc. Chem. Res., 2016, 49, 2690–2697
DOI: 10.1021/acs.accounts.6b00271
Keywords: Spin states