Results: 188
Jordi Poater, Clara Viñas, Ines Bennour, Sílvia Escayola, Miquel Solà, Francesc Teixidor
Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes
J. Am. Chem. Soc., 2020, 142, 9396-9407
DOI: 10.1021/jacs.0c02228Keywords: Aromaticity, Chemical bonding, Electron delocalization, Organometallics, Nanocages
Martí Gimferrer, Massimo Christian D’Alterio, Giovanni Talarico, Yasunori Minami, Tamejiro Hiyama, Albert Poater
Allyl Monitorization of the Regioselective Pd-Catalyzed Annulation of Alkylnyl Aryl Ethers Leading to Bismethylenechromanes
J. Org. Chem., 2020, 85, 12262-12269
DOI: 10.1021/acs.joc.0c01503Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms
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.0c00847Keywords: 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.0c01828Keywords: Aromaticity, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms
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
Martí Gimferrer, Gerard Comas-Vilà, Pedro Salvador
Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?
Molecules, 2020, 25, 234-
DOI: 10.3390/molecules25010234Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis
Rafael Islas, Diego Inostroza, David Arias-Olivares, Bernardo Zúñiga-Gutiérrez, Jordi Poater, Miquel Solà
Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon
Phys. Chem. Chem. Phys., 2020, 22, 12245-12259
DOI: 10.1039/D0CP01844AKeywords: Aromaticity, Chemical bonding, Electron delocalization
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
Marcel Swart
Bond orders in metalloporphyrins
Theor. Chem. Acc., 2020, 139, 160
DOI: 10.1007/s00214-020-02667-zKeywords: Chemical bonding, Computational chemistry, Method development, Molecular similarity
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