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Results: 140

Tamás Gazdag, PéterJ. Mayer, PéterPál Kalapos, Tamás Holczbauer, Ouissam El Bakouri, Gábor London
Unsymmetrical Thienopentalenes: Synthesis, Optoelectronic Properties, and (Anti)aromaticity Analysis
ACS Omega, 2022, 7, 8336-8349
DOI: 10.1021/acsomega.1c05618
Keywords: Aromaticity, Catalysis, Density Functional Theory

Jordi Vila, Roger Vinardell, Miquel Solà, Anna Pla-Quintana, Anna Roglans
A Rh(I)‐Catalyzed Cascade Cyclization of 1,5‐Bisallenes and Alkynes for the Formation ofcis‐ 3,4‐Arylvinyl Pyrrolidines and Cyclopentanes
Adv Synth Catal, 2022, 364, 206-217
DOI: 10.1002/adsc.202100934
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms, Sustainable Catalysis

Jordi Poater, Clara Viñas, David Olid, Miquel Solà, Francesc Teixidor
Aromaticity and Extrusion of Benzenoids Linked to [o‐COSAN]‐. Clar has the Answer
Angew Chem Int Ed, 2022, [], 1433-7851
DOI: 10.1002/anie.202200672
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization

Martí Gimferrer, Sergi Danés, Eva Vos, CemB. Yildiz, Inés Corral, Anukul Jana, Pedro Salvador, DiegoM. Andrada
The oxidation state in low-valent beryllium and magnesium compounds
Chem. Sci., 2022, [], ASAP-
DOI: 10.1039/D2SC01401G
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Real-space analysis

Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada
Cage‐size effects on the encapsulation ofP by fullerenes
J Comput Chem, 2022, [], ASAP-
DOI: 10.1002/jcc.26884
Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis

Maryam Masoori, Mehdi Nekoomanesh, Sergio Posada-Pérez, Reza Rashedi, Naeimeh Bahri-Laleh
Exploring cocatalyst type effect on the Ziegler–Natta catalyzed ethylene polymerizations: experimental and DFT studies
J Polym Res, 2022, 29, ASAP-
DOI: 10.1007/s10965-022-03050-1
Keywords: Catalysis, Density Functional Theory

Annette Grünwald, Bhupendra Goswami, Kevin Breitwieser, Bernd Morgenstern, Martí Gimferrer, FrankW. Heinemann, DajanaM. Momper, ChristopherW.M. Kay, Dominik Munz
Palladium Terminal Imido Complexes with Nitrene Character
J. Am. Chem. Soc., 2022, [], ASAP-
DOI: 10.1021/jacs.2c02818
Keywords: Catalysis, Chemical bonding, Density Functional Theory, Real-space analysis, Spectroscopy

Jordi Vila, Miquel Solà, Anna Pla-Quintana, Anna Roglans
Highly Selective Synthesis of Seven-Membered Azaspiro Compounds by a Rh(I)-Catalyzed Cycloisomerization/Diels–Alder Cascade of 1,5-Bisallenes
J. Org. Chem., 2022, 87, 5279–5286
DOI: 10.1021/acs.joc.2c00065
Keywords: Catalysis, Cycloaddition, Density Functional Theory

Anna Pla-Quintana, Anna Roglans
Cyclotrimerization takes orders from rhodium
Nat. Synth, 2022, [], ASAP-
DOI: 10.1038/s44160-022-00059-8
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms

Marco Bortoli, Jonatan Campeggio, Laura Orian, Mirco Zerbetto, Antonino Polimeno
Parameter free evaluation of S_N 2 reaction rates for halide substitution in halomethane
Phys. Chem. Chem. Phys., 2022, 24, 7474-7480
DOI: 10.1039/d1cp05220a
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms