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Results: 33

Cong-Cong Shu, Dariusz W. Szczepanik, Alvaro Muñoz-Castro, Miquel Solà, Zhong-Ming Sun
[K2 (Bi@Pd12 @Bi20 )]4– : An Endohedral Inorganic Fullerene with Spherical Aromaticity
J. Am. Chem. Soc., 2024, [], ASAP-
DOI: 10.1021/jacs.4c03024
Keywords: Aromaticity, Chemical bonding, Joint Exp-Comp, Spin states

Nathalie Proos Vedin, Sílvia Escayola, Slavko Radenković, Miquel Solà, Henrik Ottosson
Then ,π* States of Heteroaromatics: When are They the Lowest Excited States and in What Way Can They Be Aromatic or Antiaromatic?
J. Phys. Chem. A, 2024, [], ASAP-
DOI: 10.1021/acs.jpca.4c02580
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Sílvia Escayola, Elisa Jimenez-Izal, Eduard Matito, JesusM. Ugalde, Rafael Grande-Aztatzi, JoseM. Mercero
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects
Phys. Chem. Chem. Phys., 2024, 26, 12619-12627
DOI: 10.1039/D4CP00484A
Keywords: Aromaticity, Computational chemistry, Excited states, Spin states

Ricardo Pino-Rios, Rodrigo Báez-Grez, Dariusz W. Szczepanik, Miquel Solá
Designing potentially singlet fission materials with an anti-Kasha behaviour
Phys. Chem. Chem. Phys., 2024, 26, 15386-15392
DOI: 10.1039/D4CP01284D
Keywords: Aromaticity, Chemical bonding, Excited states, Photovoltaic materials, Spin states

Kazuki Nakanishi, LeonardoI. Lugo-Fuentes, Jun Manabe, Ronghao Guo, Soichi Kikkawa, Seiji Yamazoe, Kenji Komaguchi, Shoko Kume, DariuszW. Szczepanik, Miquel Solà, J.OscarC. Jimenez-Halla, Sadafumi Nishihara, Kazuyuki Kubo, Yohsuke Yamamoto, Masaaki Nakamoto, Tsutomu Mizuta, Rong Shang
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
Chemistry A European J, 2023, [], e202302303
DOI: 10.1002/chem.202302303
Keywords: High-valent metal complexes, Organometallics, Oxidation, Spin states

Rakesh Kumar, Faiza Ahsan, Ayushi Awasthi, Marcel Swart, Apparao Draksharapu
Generation of Ru(iii )-hypochlorite with resemblance to the heme-dependent haloperoxidase enzyme
Dalton Trans., 2023, 52, 12552-12559
DOI: 10.1039/D3DT02028B
Keywords: Computational chemistry, Homogeneous catalysis, Reaction mechanisms, Spectroscopy, Spin states

Frederico F. Martins, Marcel Swart
Electronic properties and redox chemistry of N-confused metalloporphyrins
J. Porphyrins Phthalocyanines, 2023, [], A-J
DOI: 10.1142/S1088424623500918
Keywords: Excited states, High-valent metal complexes, Spectroscopy, Spin states

Eduardo Jaimes-Romano, Hugo Valdés, Simon Hernández-Ortega, Rosa Mollfulleda, Marcel Swart, David Morales-Morales
C–S Couplings Catalyzed by Ni(II) Complexes of the Type [(NHC)Ni(Cp)(Br)]
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

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


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