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2025

Exploring the Impact of Topological Variations on the Stability of the Ground Singlet and Lowest‐Lying Triplet States of Catacondensed Hexabenzenoids

Authors: Iqra Sarfraz, Anna Roglans, Albert Artigas, Miquel Solà

European Journal of Organic Chemistry, 2025, 28, 30

DOI: 10.1002/ejoc.202500376

Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Toward a Systematics for the Lowest Excited States of Heteroaromatics Enabled via Cyclic π-Conjugated Carbenes and Heteroelement Analogues

Authors: Nathalie Proos Vedin, Josene M. Toldo, Sílvia Escayola, Slavko Radenković, Miquel Solà, Henrik Ottosson

The Journal of Organic Chemistry, 2025, 90, 28, 9743-9756

DOI: 10.1021/acs.joc.5c00578

Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Synthesis and Characterization of Copper Complexes Featuring a Redox-Active ONO Ligand in Three Molecular Oxidation States

Authors: David D. Hebert, Ankita Puri, Daniel Ye, Allison McAninch, Amanda Chisholm, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch

Inorganic Chemistry, 2025, 64, 22, 11204-11218

DOI: 10.1021/acs.inorgchem.5c01578

Keywords: Homogeneous catalysis, Joint Exp-Comp, Spectroscopy, Spin states

Characterization of σ and π reaction channels in hydrogen atom transfer reactions

Authors: Faiza Ahsan, Mursaleem Ansari, Johannes E.M.N. Klein, Marcel Swart

Journal of Inorganic Biochemistry, 2025, 272, 112989

DOI: 10.1016/j.jinorgbio.2025.112989

Keywords: Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms, Spin states

Million-Fold Activation of C–H Bonds by Fluorinated Nonheme FeIV═O Complexes via Second Sphere Equatorial Substitution and Catalytic Epoxidation to Boot

Authors: Bittu Chandra, Chupeng Li, Mursaleem Ansari, Jin Xiong, Alex Lovstedt, Yisong Guo, Marcel Swart, Lawrence Que

ACS Catalysis, 2025, 15, 20, 17361-17372

DOI: 10.1021/acscatal.5c04331

Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

Ligand driven heterolytic O–O bond cleavage in a non-haem phenolato-Fe(iii)–OOH complex to yield a formal Fe(v)O intermediate

Authors: Daniël R. Duijnstee, Marika Di Berto Mancini, C. Maurits de Roo, Duenpen Unjaroen, Moniek Tromp, Ronald Hage, Wesley R. Browne, Marcel Swart

Dalton Transactions, 2025, 54, 38, 14566-14577

DOI: 10.1039/d5dt01477h

Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

Enhancement of photoinduced reactive oxygen species generation in open-cage fullerenes

Authors: Cristina Castanyer, Çetin Çelik, Albert Artigas, Anna Roglans, Anna Pla-Quintana, Anton J. Stasyuk, Yoko Yamakoshi, Miquel Solà

Chemical Science, 2025, 16, 6, 2673-2681

DOI: 10.1039/d4sc05428h

Keywords: Electron and energy transfer, Excited states, Joint Exp-Comp, Reaction mechanisms, Spin states

2024

[K2(Bi@Pd12@Bi20)]4–: An Endohedral Inorganic Fullerene with Spherical Aromaticity

Authors: Cong-Cong Shu, Dariusz W. Szczepanik, Alvaro Muñoz-Castro, Miquel Solà, Zhong-Ming Sun

Journal of the American Chemical Society, 2024, 146, 20, 14166-14173

DOI: 10.1021/jacs.4c03024

Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Spin states

Designing potentially singlet fission materials with an anti-Kasha behaviour

Authors: Ricardo Pino-Rios, Rodrigo Báez-Grez, Dariusz W. Szczepanik, Miquel Solá

Physical Chemistry Chemical Physics, 2024, 26, 21, 15386-15392

DOI: 10.1039/d4cp01284d

Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials, Spin states

2023

Aromaticity of Osmaacenes in Their Lowest-Lying Singlet and Triplet States

Authors: Slavko Radenković, Miquel Solà

Inorganic Chemistry, 2023, 62, 24, 9578-9588

DOI: 10.1021/acs.inorgchem.3c01029

Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Redox Activity of IrIII Complexes with Multidentate Ligands Based on Dipyrido‐Annulated N‐Heterocyclic Carbenes: Access to High Valent and High Spin State with Carbon Donors

Authors: Kazuki Nakanishi, Leonardo I. Lugo‐Fuentes, Jun Manabe, Ronghao Guo, Soichi Kikkawa, Seiji Yamazoe, Kenji Komaguchi, Shoko Kume, Dariusz W. Szczepanik, Miquel Solà, J. Oscar C. Jimenez‐Halla, Sadafumi Nishihara, Kazuyuki Kubo, Masaaki Nakamoto, Yohsuke Yamamoto, Tsutomu Mizuta, Rong Shang

Chemistry – A European Journal, 2023, 29, 63

DOI: 10.1002/chem.202302303

Keywords: High-valent metal complexes, Organometallics, Oxidation, Spin states

Electronic properties and redox chemistry ofN-confused metalloporphyrins

Authors: Frederico F. Martins, Marcel Swart

Journal of Porphyrins and Phthalocyanines, 2023, 27, 07n10, 1320-1329

DOI: 10.1142/s1088424623500918

Keywords: Excited states, High-valent metal complexes, Spectroscopy, Spin states

C–S couplings catalyzed by Ni(II) complexes of the type [(NHC)Ni(Cp)(Br)]

Authors: Eduardo Jaimes–Romano, Hugo Valdés, Simon Hernández–Ortega, Rosa Mollfulleda, Marcel Swart, David Morales–Morales

Journal of Catalysis, 2023, 426, 247-256

DOI: 10.1016/j.jcat.2023.07.001

Keywords: Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Reaction mechanisms, Spin states

Generation of Ru(iii)-hypochlorite with resemblance to the heme-dependent haloperoxidase enzyme

Authors: Rakesh Kumar, Faiza Ahsan, Ayushi Awasthi, Marcel Swart, Apparao Draksharapu

Dalton Transactions, 2023, 52, 35, 12552-12559

DOI: 10.1039/d3dt02028b

Keywords: Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Spectroscopy, Spin states

2021

Spin State Tunes Oxygen Atom Transfer towards FeIVO Formation in FeII Complexes

Authors: Carmen E. Castillo, Ilaria Gamba, Laia Vicens, Martin Clémancey, Jean‐Marc Latour, Miquel Costas, Manuel G. Basallote

Chemistry – A European Journal, 2021, 27, 15, 4946-4954

DOI: 10.1002/chem.202004921

Keywords: Spin states

2020

Density functional approximations for consistent spin and oxidation states of oxoiron complexes

Authors: Filip Vlahovic, Maja Gruden, Stepan Stepanovic, Marcel Swart

International Journal of Quantum Chemistry, 2020, 120, 5

DOI: 10.1002/qua.26121

Keywords: Density Functional Theory, High-valent metal complexes, Spin states

Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios

Authors: Lorenzo D'Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart

Chemical Communications, 2020, 56, 81, 12146-12149

DOI: 10.1039/d0cc04995f

Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spin states

Dealing with Spin States in Computational Organometallic Catalysis

Authors: Marcel Swart

Topics in Organometallic Chemistry, 2020, 191-226

DOI: 10.1007/3418_2020_49

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Reaction mechanisms, Spin states

2019

The Irony of Manganocene: An Interplay between the Jahn–Teller Effect and Close-Lying Electronic and Spin States

Authors: Stepan Stepanović, Matija Zlatar, Marcel Swart, Maja Gruden

Journal of Chemical Information and Modeling, 2019, 59, 5, 1806-1810

DOI: 10.1021/acs.jcim.8b00870

Keywords: Chemical bonding, Computational chemistry, Spin states, Supramolecular chemistry

2018

On the regioselectivity of the Diels–Alder cycloaddition to C60 in high spin states

Authors: Ouissam El Bakouri, Marc Garcia-Borràs, Rosa M. Girón, Salvatore Filippone, Nazario Martín, Miquel Solà

Physical Chemistry Chemical Physics, 2018, 20, 17, 11577-11585

DOI: 10.1039/c7cp07965f

Keywords: Aromaticity, Cycloaddition, Density Functional Theory, Fullerenes, Spin states

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