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Results: 26

Clève Dionel Mboyi, Albert Poater, Jordi Poater, Carine Duhayon, Remi Chauvin
Cyclopropenylidenephosphoranes: Rearrangement to Azetidinylidene-Methylphosphoniums
J. Org. Chem., 2020, 85, 7452–7458
DOI: 10.1021/acs.joc.0c00847
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

Albert Poater
Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity
J. Phys. Chem. Lett., 2020, 11, 6262-6265
DOI: 10.1021/acs.jpclett.0c01828
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Halina Szatylowicz, Paulina H. Marek, Olga A. Stasyuk, Tadeusz M. Krygowski, Miquel Solà
Substituted adenine quartets: interplay between substituent effect, hydrogen bonding, and aromaticity
RSC Adv., 2020, 10, 23350-23358
DOI: 10.1039/d0ra04585c
Keywords: Aromaticity, Chemical bonding, Supramolecular chemistry

Halina Szatylowicz, Olga A. Stasyuk, Miquel Solà, Tadeusz M. Krygowski
Aromaticity of nucleic acid bases
WIREs Comput Mol Sci, 2020, 11, e1509
DOI: 10.1002/wcms.1509
Keywords: Aromaticity, Chemical bonding, Electron delocalization

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

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

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, 23, 15538-15548
DOI: 10.1021/acs.joc.9b02526
Keywords: Aromaticity, Chemical bonding, 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

Dymytrii Listunov, Carine Duhayon, Albert Poater, Serge Mazères, Alix Saquet, Valérie Maraval, Remi Chauvin
Steric/π-Electronic Insulation of thecarbo -Benzene Ring: Dramatic Effects oftert -Butyl versus Phenyl Crowns on Geometric, Chromophoric, Redox, and Magnetic Properties
Chem. Eur. J., 2018, 24, 10699-10710
DOI: 10.1002/chem.201800835
Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory, Fullerenes

Dariusz W. Szczepanik, Miquel Solà, Tadeusz M. Krygowski, Halina Szatyłowicz, Marcin Andrzejak, Barbara Pawełek, Justyna Dominikowska, Mercedes Kukułka, Karol Dyduch
Aromaticity of acenes: the model of migrating π-circuits
Phys. Chem. Chem. Phys., 2018, 20, 13430-13436
DOI: 10.1039/C8CP01108G
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization

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