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Results: 24

Sílvia Escayola, Marc Callís, Albert Poater, Miquel Solà
Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s
ACS Omega, 2019, 4, 10845-10853
DOI: 10.1021/acsomega.9b00916
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

Sangeeta Yadav, Ouissam ElkBakouri, Kjell Jorner, Hui Tong, Christian Dahlstrand, Miquel Solà, Henrik Ottosson
Exploiting the Aromatic Chameleon Character of Fulvenes for Computational Design of Baird‐Aromatic Triplet Ground State Compounds
Chem. Asian J., 2019, 14, 1870-1878
DOI: 10.1002/asia.201801821
Keywords: Aromaticity, Density Functional Theory, Electron delocalization, Excited states, Photochemistry

Jordi Poater, Miquel Solà
Open-shell jellium aromaticity in metal clusters
Chem. Commun., 2019, 55, 5559-5562
DOI: 10.1039/C9CC02067E
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory

David Lozano, Rubén Álvarez-Yebra, Ricard López-Coll, Agustí Lledó
A flexible self-folding receptor for coronene
Chem. Sci., 2019, 10, 10351-10355
DOI: 10.1039/C9SC03158H
Keywords: Aromaticity, Computational chemistry, Confined space, Nanocages, Supramolecular chemistry

Dariusz W. Szczepanik, Miquel Solà
Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?
ChemistryOpen, 2019, 8, 219-227
DOI: 10.1002/open.201900014
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Organometallics

Josene Toldo, Ouissam ElkBakouri, Miquel Solà, Per-Ola Norrby, Henrik Ottosson
Is Excited‐State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π‐Electron Heterocycles?
ChemPlusChem, 2019, 84, 712-721
DOI: 10.1002/cplu.201900066
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

Albert Artigas, Israel Fernández, Miquel Solà
Regioselectivity in Diels–Alder Cycloadditions of#6094 C68 Fullerene with a Triplet Ground State
J. Org. Chem., 2019, 84, 9017-9024
DOI: 10.1021/acs.joc.9b00921
Keywords: Aromaticity, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Gerard Pareras, Dariusz Wojciech Szczepanik, Miquel Duran, Miquel Solà, Silvia Simon
Tuning the strength of the resonance-assisted hydrogen bond in acenes and phenacenes with twoo -hydroxyaldehyde groups. The importance of topology
J. Org. Chem., 2019, [], ASAP-
DOI: 10.1021/acs.joc.9b02526
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization

Miquel Solà
Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity
WIREs Comput Mol Sci, 2019, 9, e1404
DOI: 10.1002/wcms.1404
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Valérie Maraval, Remi Chauvin
Carbo -biphenyls andCarbo -terphenyls: Oligo(phenylene ethynylene) RingCarbo -mers
Angew. Chem. Int. Ed., 2018, 57, 5640-5644
DOI: 10.1002/anie.201713411
Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Molecular similarity, Supramolecular chemistry

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