Výsledky vyhledávání - "Pau Besalú-Sala"

Characterization of a Ferryl Flip in Electronically Tuned Nonheme Complexes. Consequences in Hydrogen Atom Transfer Reactivity

Autor: Valeria Dantignana, M. Carmen Pérez‐Segura, Pau Besalú‐Sala, Estefanía Delgado‐Pinar, Álvaro Martínez‐Camarena, Joan Serrano‐Plana, Andrea Álvarez‐Núñez, Carmen E. Castillo, Enrique García‐España, Josep M. Luis, Manuel G. Basallote, Miquel Costas, Anna Company

Publikováno v: Dantignana, Valeria Pérez-Segura, M. Carmen Besalú-Sala, Pau Delgado Pinar, Estefanía Martínez Camarena, Álvaro Serrano-Plana, Joan Álvarez-Núñez, Andrea Castillo, Carmen E. Garcia-España Monsonis, Enrique Luis, Josep M. Basallote, Manuel G. Costas, Miquel Company, Anna 2023 Characterization of a Ferryl Flip in Electronically Tuned Nonheme Complexes. Consequences in Hydrogen Atom Transfer Reactivity Angewandte Chemie 62 2 e202211361

Two oxoiron(IV) isomers (R2a and R2b) of general formula [FeIV(O)(RPyNMe3)(CH3CN)]2+ are obtained by reaction of their iron(II) precursor with NBu4IO4. The two isomers differ in the position of the oxo ligand, cis and trans to the pyridine donor. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7064abc049c986d3b26810d8301575ef
https://doi.org/10.1002/ange.202211361

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Evaluation of charge-transfer rates in fullerene-based donor–acceptor dyads with different density functional approximations

Autor: Josep M. Luis, Alexander A. Voityuk, Miquel Solà, Pau Besalú-Sala

Publikováno v: © Physical Chemistry Chemical Physics, 2021, vol. 23, núm. 9, p. 5376-5384
Articles publicats (D-Q)
Besalú Sala, Pau Voityuk, Alexander A. Luis Luis, Josep Maria Solà i Puig, Miquel 2021 Evaluation of charge-transfer rates in fullerene-based donor-acceptor dyads with different density functional approximations Physical Chemistry Chemical Physics 23 9 5376 5384
DUGiDocs – Universitat de Girona
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The shift towards renewable energy is one of the main challenges of this generation. Dye-sensitized solar cells (DSSC), based on donor-acceptor architectures, can help on this transition as they present excellent photovoltaic efficiencies yet cheap a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4dc760e7646f6936637d834d0bebca4
https://doi.org/10.1039/d0cp06510b

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Mechanistic Insights into the ortho-Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex

Autor: Pau Besalú-Sala, Carla Magallón, Miquel Costas, Anna Company, Josep M. Luis

Publikováno v: © Inorganic Chemistry, 2020, vol. 59, núm. 23, p. 17018-17027
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Besalú Sala, Pau Magallón, Carla Costas Salgueiro, Miquel Company Casadevall, Anna Luis Luis, Josep Maria 2020 Mechanistic Insights into the ortho-Defluorination-Hydroxylation of 2‑Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex Inorganic Chemistry 59 23 17018 17027
DUGiDocs – Universitat de Girona
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C-F bonds are one of the most inert functionalities. Nevertheless, some [Cu_2O_2]^2+ species are able to defluorinate-hydroxylate ortho-fluorophenolates in a chemoselective manner over other ortho-halophenolates. Albeit it is known that such reactivi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::892e4b762959c1e41849cb7f5a9ff8f0
https://doi.org/10.1021/acs.inorgchem.0c02246

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Bingel–Hirsch Addition of Diethyl Bromomalonate to Ion‐Encapsulated Fullerenes M@C 60 (M=Ø, Li + , Na + , K + , Mg 2+ , Ca 2+ , and Cl − )

Autor: Miquel Solà, Josep M. Luis, Pau Besalú-Sala

Publikováno v: Chemistry – A European Journal. 26:14481-14487

In the last 30 years, fullerene-based materials have become popular building blocks for devices with a broad range of applications. Among fullerene derivatives, endohedral metallofullerenes (EMFs, M@Cx) have been widely studied owing to their unique

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1a21dc39f088d28d2a6c5de816161cd6
https://doi.org/10.1002/chem.202003208

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Carboxylic Acid Directed γ-Lactonization of Unactivated Primary C-H Bonds Catalyzed by Mn Complexes: Application to Stereoselective Natural Product Diversification

Autor: Arnau Call, Marco Cianfanelli, Pau Besalú-Sala, Giorgio Olivo, Andrea Palone, Laia Vicens, Xavi Ribas, Josep M. Luis, Massimo Bietti, Miquel Costas

Publikováno v: Journal of the American Chemical Society, 2022, vol.144, núm. 42, p. 19542-19558
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Reactions that enable selective functionalization of strong aliphatic C-H bonds open new synthetic paths to rapidly increase molecular complexity and expand chemical space. Particularly valuable are reactions where site-selectivity can be directed to

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d5e8cd77306f9d98e7c78e585462d7f
http://hdl.handle.net/10256/22010

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Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields

Autor: Miquel Torrent-Sucarrat, Josep M. Luis, Pau Besalú-Sala, Miquel Solà

Publikováno v: ACS Catalysis, 2021, vol. 11, núm. XXX, p. 14467-14479
Articles publicats (D-Q)
Besalú Sala, Pau Solà i Puig, Miquel Luis Luis, Josep Maria Torrent Sucarrat, Miquel 2021 Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields ACS Catalysis 11 XXX 14467 14479
DUGiDocs – Universitat de Girona
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In the oriented external electric-field-driven catalysis, the reaction rates and the selectivity of chemical reactions can be tuned at will. The activation barriers of chemical reactions within external electric fields of several strengths and direct

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8451f9ce3e79ff8578641b1b9eb14909
http://hdl.handle.net/10256/20169

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Mechanistic Insights into the

Autor: Pau, Besalú-Sala, Carla, Magallón, Miquel, Costas, Anna, Company, Josep M, Luis

Publikováno v: Inorganic chemistry. 59(23)

C-F bonds are one of the most inert functionalities. Nevertheless, some [Cu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::b0df43d6221c71b24893d9be800b0ad6
https://pubmed.ncbi.nlm.nih.gov/33156988

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A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities

Autor: Josep M. Luis, Eduard Matito, Pedro Salvador, Sebastian P. Sitkiewicz, Pau Besalú-Sala

Publikováno v: © Physical Chemistry Chemical Physics, 2020, vol. undef, núm. undef, p. undef
Articles publicats (D-Q)
Besalú Sala, Pau Sitkiewicz, Sebastian P. Salvador Sedano, Pedro Matito i Gras, Eduard Luis Luis, Josep Maria 2020 A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities Physical Chemistry Chemical Physics undef undef undef
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The calculation of nonlinear optical properties (NLOPs) using density functional theory (DFT) remains a challenge in computational chemistry. Although the existing range-separated functionals display the best performance for the calculation of this t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c816d3b2196079cffb0d07639b5789f
http://hdl.handle.net/10256/18130

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