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Results: 76

Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà, Albert Poater
Ni(i )–TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization
Dalton Trans., 2022, 51, 12585-12595
DOI: 10.1039/d2dt01355j
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, High-valent metal complexes, Organometallics

Gibu George, Anton J. Stasyuk, Miquel Solà
Reactivity of the superhalogen/superalkali ion encapsulating C60 fullerenes
Dalton Trans., 2022, 51, 203-210
DOI: 10.1039/D1DT03577K
OpenAccess: –
Keywords: Chemical bonding, Cycloaddition, Electron and energy transfer, Endohedral fullerenes, Photovoltaic materials

Slađana Đorđević, Miquel Solà, Slavko Radenković
Aromaticity of Singlet and Triplet Boron Disk-like Clusters: A Test for Electron Counting Aromaticity Rules
Inorg. Chem., 2022, 61, 10116-10125
DOI: 10.1021/acs.inorgchem.2c01197
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Electron delocalization

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

Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solà, Henrik Ottosson
Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D?
J. Am. Chem. Soc., 2022, 144, 8560-8576
DOI: 10.1021/jacs.1c13478
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Fullerenes, Nanocages

Miquel Solà, F. Matthias Bickelhaupt
Particle on a Ring Model for Teaching the Origin of the Aromatic Stabilization Energy and the Hückel and Baird Rules
J. Chem. Educ., 2022, 10, 3497–3501
DOI: 10.1021/acs.jchemed.2c00523
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states

Wuttichai Natongchai, Sergio Posada-Pérez, Chalida Phungpanya, JesúsAntonio Luque-Urrutia, Miquel Solà, Valerio D’Elia, Albert Poater
Enhancing the Catalytic Performance of Group I, II Metal Halides in the Cycloaddition of CO2 to Epoxides under Atmospheric Conditions by Cooperation with Homogeneous and Heterogeneous Highly Nucleophilic Aminopyridines: Experimental and Theore
J. Org. Chem., 2022, 87, 2873-2886
DOI: 10.1021/acs.joc.1c02770
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Cycloaddition

Miquel Solà
Aromaticity rules
Nat. Chem., 2022, 14, 585-590
DOI: 10.1038/s41557-022-00961-w
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Electron delocalization

Jordi Poater, Clara Viñas, Miquel Solà, Francesc Teixidor
3D and 2D aromatic units behave like oil and water in the case of benzocarborane derivatives
Nat. Commun., 2022, 13, 3844
DOI: 10.1038/s41467-022-31267-7
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Cycloaddition

Jordi Poater, Diego M. Andrada, Miquel Solà, Cina Foroutan-Nejad
Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding
Phys. Chem. Chem. Phys., 2022, 24, 2344-2348
DOI: 10.1039/D1CP04135E
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Method development

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