Results: 98
Korinne Liosi, Adrian Romero-Rivera, Olesya Semivrazhskaya, Caravaggio D. Caniglia, Marc Garcia-Borràs, Nils Trapp, Sílvia Osuna, Yoko Yamakoshi
Site-Selectivity of Prato Additions to C70 : Experimental and Theoretical Studies of a New Thermodynamic Product at thedd -[5,6]-Junction
Org. Lett., 2019, 21, 5162-5166
DOI: 10.1021/acs.orglett.9b01756OpenAccess: –Keywords: Cycloaddition, Density Functional Theory, Fullerenes
Albert Artigas, Jordi Vila, Agustí Lledó, Miquel Solà, Anna Pla-Quintana, Anna Roglans
A Rh-Catalyzed Cycloisomerization/Diels–Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles
Org. Lett., 2019, 21, 6608-6613
DOI: 10.1021/acs.orglett.9b02032OpenAccess: –Keywords: Catalysis, Cycloaddition, Density Functional Theory, Organometallics, Reaction mechanisms
Óscar Torres, Martí Fernàndez, Àlex Díaz-Jiménez, Anna Pla-Quintana, Anna Roglans, Miquel Solà
Examining the Factors That Govern the Regioselectivity in Rhodium-Catalyzed Alkyne Cyclotrimerization
Organometallics, 2019, 38, 2853-2862
DOI: 10.1021/acs.organomet.9b00347OpenAccess: –Keywords: Catalysis, Cycloaddition, Density Functional Theory, Organometallics, Reaction mechanisms
Sebastian P. Sitkiewicz, Mauricio Rodríguez-Mayorga, Josep M. Luis, Eduard Matito
Partition of optical properties into orbital contributions
Phys. Chem. Chem. Phys., 2019, 21, 15380-15391
DOI: 10.1039/C9CP02662BOpenAccess: LinkKeywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties
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/c9cp02844gOpenAccess: –Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics
Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Photoinduced electron transfer and unusual environmental effects in fullerene–Zn-porphyrin–BODIPY triads
Phys. Chem. Chem. Phys., 2019, 21, 25098-25107
DOI: 10.1039/C9CP04104DOpenAccess: –Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry
Nery Villegas-Escobar, Albert Poater, Miquel Solà, Henry F. Schaefer, Alejandro Toro-Labbé
Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene
Phys. Chem. Chem. Phys., 2019, 21, 5039-5048
DOI: 10.1039/c8cp07626jOpenAccess: –Keywords: Chemical bonding, Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes
Miquel Solà
Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity
WIREs Comput Mol Sci, 2019, 9, e1404
DOI: 10.1002/wcms.1404OpenAccess: –Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization
Maria Letizia Merlini, George J. P. Britovsek, Marcel Swart, Paola Belanzoni
Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism
ACS Catal., 2018, 8, 2944-2958
DOI: 10.1021/acscatal.7b03559OpenAccess: –Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis
Verònica Postils, Mònica Rodríguez, Gerard Sabenya, Ana Conde, M. Mar Díaz-Requejo, Pedro J. Pérez, Miquel Costas, Miquel Solà, Josep M. Luis
Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization
ACS Catal., 2018, 8, 4313-4322
DOI: 10.1021/acscatal.7b03935OpenAccess: –Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis