Results: 57
Ahad Hanifpour, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
Group IV diamine bis(phenolate) catalysts for 1-decene oligomerization
Mol. Catal., 2020, 493, 111047
DOI: 10.1016/j.mcat.2020.111047Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, 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/d0ra04585cKeywords: 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.1509Keywords: 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.9b00916Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states
Ounjit Sodpiban, Silvano Del Gobbo, Samir Barman, Vatcharaporn Aomchad, Pinit Kidkhunthod, Samy Ould-Chikh, Albert Poater, Valerio D’Elia, Jean-Marie Basset
Synthesis of well-defined yttrium-based Lewis acids by capturing a reaction intermediate and catalytic application for cycloaddition of CO2 to epoxides under atmospheric pressure
Catal. Sci. Technol. , 2019, 9, 6152-6165
DOI: 10.1039/C9CY01642BKeywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis
Dariusz W. Szczepanik, Miquel Solà
Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?
ChemistryOpen, 2019, 8, 219-227
DOI: 10.1002/open.201900014Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Organometallics
Yannick D. Bidal, CésarA. Urbina-Blanco, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin
Electronic effects in mixed N-heterocyclic carbene/phosphite indenylidene ruthenium metathesis catalysts
Dalton Trans., 2019, 48, 11326-11337
DOI: 10.1039/C9DT01811EKeywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms
Sergei F. Vyboishchikov, Alexander A. Voityuk
Iterative Atomic Charge Partitioning of Valence Electron Density
J Comput Chem, 2019, 40, 875-884
DOI: 10.1002/jcc.25771Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis
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.9b02526Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization
Luis Miguel Azofra, Richard M. P. Veenboer, Laura Falivene, Sai V. C. Vummaleti, Albert Poater, Steven P. Nolan, Luigi Cavallo
Quantifying electronic similarities between NHC–gold(
Phys. Chem. Chem. Phys., 2019, 21, 15615-15622
DOI: 10.1039/c9cp02844gKeywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics