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Villegas-Escobar, Nery, Hoobler, Preston R., Toro-Labbé, Alejandro, Schaefer, Henry F. (2023) High-Level Coupled-Cluster Study on Substituent Effects in H2 Activation by Low-Valent Aluminyl Anions. The Journal of Physical Chemistry A, 127 (4) 956-965 doi:10.1021/acs.jpca.2c08403

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Reference TypeJournal (article/letter/editorial)
TitleHigh-Level Coupled-Cluster Study on Substituent Effects in H2 Activation by Low-Valent Aluminyl Anions
JournalThe Journal of Physical Chemistry A
AuthorsVillegas-Escobar, NeryAuthor
Hoobler, Preston R.Author
Toro-Labbé, AlejandroAuthor
Schaefer, Henry F.Author
Year2023 (February 2)Volume127
Issue4
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.2c08403Search in ResearchGate
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Mindat Ref. ID15691340Long-form Identifiermindat:1:5:15691340:1
GUID0
Full ReferenceVillegas-Escobar, Nery, Hoobler, Preston R., Toro-Labbé, Alejandro, Schaefer, Henry F. (2023) High-Level Coupled-Cluster Study on Substituent Effects in H2 Activation by Low-Valent Aluminyl Anions. The Journal of Physical Chemistry A, 127 (4) 956-965 doi:10.1021/acs.jpca.2c08403
Plain TextVillegas-Escobar, Nery, Hoobler, Preston R., Toro-Labbé, Alejandro, Schaefer, Henry F. (2023) High-Level Coupled-Cluster Study on Substituent Effects in H2 Activation by Low-Valent Aluminyl Anions. The Journal of Physical Chemistry A, 127 (4) 956-965 doi:10.1021/acs.jpca.2c08403
In(2023, February) The Journal of Physical Chemistry A Vol. 127 (4) American Chemical Society (ACS)

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Hoobler, Preston R., Villegas-Escobar, Nery, Turney, Justin M., Toro-Labbé, Alejandro, Schaefer, Henry F. (2021) Substituent Effects on Aluminyl Anions and Derived Systems: A High-Level Theory. The Journal of Physical Chemistry A, 125 (48) 10379-10391 doi:10.1021/acs.jpca.1c08918
Villegas-Escobar, Nery, Schaefer, Henry F., Toro-Labbé, Alejandro (2020) Formation of Formic Acid Derivatives through Activation and Hydroboration of CO2 by Low-Valent Group 14 (Si, Ge, Sn, Pb) Catalysts. The Journal of Physical Chemistry A, 124 (6). 1121-1133 doi:10.1021/acs.jpca.9b11648
Villegas-Escobar, Nery, Gutiérrez-Oliva, Soledad, Toro-Labbé, Alejandro (2015) Catalytic Mechanism of H2 Activation by a Carbenoid Aluminum Complex. The Journal of Physical Chemistry C, 119 (47). 26598-26604 doi:10.1021/acs.jpcc.5b08957
Villegas‐Escobar, Nery, Toro‐Labbé, Alejandro, Schaefer, Henry F. (2021) Contrasting the Mechanism of H 2 Activation by Monomeric and Potassium‐Stabilized Dimeric Al I Complexes: Do Potassium Atoms Exert any Cooperative Effect?. Chemistry – A European Journal, 27 (69) 17369-17378 doi:10.1002/chem.202103082
Villegas-Escobar, Nery, Poater, Albert, Solà, Miquel, Schaefer, Henry F., Toro-Labbé, Alejandro (2019) Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene. Physical Chemistry Chemical Physics, 21 (9). 5039-5048 doi:10.1039/c8cp07626j
Villegas‐Escobar, Nery, Toro‐Labbé, Alejandro, Schaefer, Henry F. (2021) Cover Feature: Contrasting the Mechanism of H 2 Activation by Monomeric and Potassium‐Stabilized Dimeric Al I Complexes: Do Potassium Atoms Exert any Cooperative Effect? (Chem. Eur. J. 69/2021) Chemistry – A European Journal, 27 (69) 17267 doi:10.1002/chem.202104120
Muñoz-Becerra, Karina, Villegas-Escobar, Nery, Zúñiga-Loyola, César, Cortés-Arriagada, Diego, Toro-Labbé, Alejandro (2019) Substituent effects on the photophysical properties of amino-aurone-derivatives. Molecular Physics, 117. 1451-1458 doi:10.1080/00268976.2018.1559372
Villegas-Escobar, Nery, Ortega, Daniela E., Cortés-Arriagada, Diego, Durán, Rocío, Yepes, Diana, Gutiérrez-Oliva, Soledad, Toro-Labbé, Alejandro (2017) Why Low Valent Lead(II) Hydride Complex Would be a Better Catalyst for CO2Activation than Its 14 Group Analogues?. The Journal of Physical Chemistry C, 121 (22). 12127-12135 doi:10.1021/acs.jpcc.7b00278
Ramos, Miguel, Poater, Jordi, Villegas-Escobar, Nery, Gimferrer, Martí, Toro-Labbé, Alejandro, Cavallo, Luigi, Poater, Albert (2020) Phenoxylation of Alkynes through Mono- and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts. European Journal of Inorganic Chemistry, 2020 (11) 1123-1134 doi:10.1002/ejic.201901220
Cortés-Arriagada, Diego, Villegas-Escobar, Nery, Miranda-Rojas, Sebastián, Toro-Labbé, Alejandro (2017) Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations. Physical Chemistry Chemical Physics, 19 (6). 4179-4189 doi:10.1039/c6cp07710b
Villegas-Escobar, Nery, Larsen née Vilhelmsen, Mie Højer, Gutiérrez-Oliva, Soledad, Hashmi, A. Stephen K., Toro-Labbé, Alejandro (2017) Double Gold Activation of 1-Ethynyl-2-(Phenylethynyl)Benzene Toward 5-exo -dig and 6-endo -dig Cyclization Reactions. Chemistry - A European Journal, 23 (54). 13360-13368 doi:10.1002/chem.201701595
 
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