Publications

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Results: 15

Mesías Orozco-Ic, Luis Soriano-Agueda, Sílvia Escayola, Dage Sundholm, Gabriel Merino, Eduard Matito
Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study
J. Org. Chem., 2024, [], ASAP-
DOI: 10.1021/acs.joc.3c02485
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Nanomaterials

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

Julia Heitkämper, Sergio Posada, Sílvia Escayola, Miquel Solà, Johannes Kästner, Albert Poater
A non expected alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand
Chemistry A European J, 2023, 29, e202300193
DOI: 10.1002/chem.202300193
Keywords: Aromaticity, Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Jordi Poater, Clara Viñas, Sílvia Escayola, Miquel Solà, Francesc Teixidor
Pioneering the Power of Twin Bonds in a Revolutionary Double Bond Formation. Unveiling the True Identity of o‐Carboryne as o‐Carborene
Chemistry A European J, 2023, [], e202302448
DOI: 10.1002/chem.202302448
Keywords: Aromaticity, Chemical bonding, Organometallics

Jordi Poater, Sílvia Escayola, Albert Poater, Francesc Teixidor, Henrik Ottosson, Clara Viñas, Miquel Solà
Single─Not Double─3D-Aromaticity in an OxidizedCloso Icosahedral Dodecaiodo-Dodecaborate Cluster
J. Am. Chem. Soc., 2023, [], ASAP-
DOI: 10.1021/jacs.3c07335
Keywords: Aromaticity, Chemical bonding, Excited states, Nanomaterials

Sílvia Escayola, Nathalie Proos Vedin, Albert Poater, Henrik Ottosson, Miquel Solà
In the quest of Hückel‐Hückel and Hückel‐Baird double aromatic tropylium (tri)cation and anion derivatives
J. Phys. Chem., 2023, 36, e4447
DOI: 10.1002/poc.4447
Keywords: Aromaticity, Chemical bonding, Excited states

Nicolas Joly, Martí Gimferrer, Sílvia Escayola, Maria Cendra, Sébastien Coufourier, Jean-François Lohier, QuentinGaignard Gaillard, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Albert Poater
Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Selective Experiments
Organometallics, 2023, 42, 1784-1792
DOI: 10.1021/acs.organomet.3c00025
Keywords: Aromaticity, Chemical bonding, Homogeneous catalysis, Joint Exp-Comp, Reaction mechanisms

Martí Gimferrer, Nicolas Joly, Sílvia Escayola, Eduard Viñas, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Pedro Salvador, Albert Poater
Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning
Organometallics, 2022, 41, 1204-1215
DOI: 10.1021/acs.organomet.2c00099
Keywords: Aromaticity, Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

Sílvia Escayola, Claire Tonnelé, Eduard Matito, Albert Poater, Henrik Ottosson, Miquel Solà, David Casanova
Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds
Angew. Chem. Int. Ed., 2021, 60, 10255-10265
DOI: 10.1002/anie.202100261
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Excited states