Výsledky vyhledávání - "Enrique M. Arpa"

HOMER: A reparameterization of the harmonic oscillator model of aromaticity (HOMA) for excited states

Autor: Enrique M. Arpa, Bo Durbeej

Excited-state aromaticity (ESA) and antiaromaticity (ESAA) are by now well-established concepts for explaining photophysical properties and photochemical reactivities of cyclic, conjugated molecules. However, their application is less straightforward

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1f726bb4db99751041f278f8bd5638a2
https://doi.org/10.26434/chemrxiv-2023-czsf4

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In Silico Design of Dihydroazulene/Vinylheptafulvene Photoswitches for Solar-Energy Storage Guided by an All-Around Performance Descriptor

Autor: Enrique M. Arpa, Bo Durbeej

A major challenge in the development of molecular photoswitches capable of storing and releasing solar energy is to simultaneously realize many of the performance criteria required of the switches for such applications. Here, we take on this challeng

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9247ff2890c080f3fa38db466e6bd12
http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-192288

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In silico design of dihydroazulene/vinylheptafulvene photoswitches for solar-energy storage guided by an all-around performance descriptor

Autor: Enrique M. Arpa, Bo Durbeej

The possibility to use the reversible cycling of molecular photoswitches between isomeric forms as a means to store and release solar energy has stimulated the development of candidate systems based on several different core structures, such as the d

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c93d137fd851f567694afd8512aba946
https://doi.org/10.26434/chemrxiv-2022-zjsrb

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2-Oxopurine Riboside: A Dual Fluorescent Analog and Photosensitizer for RNA/DNA Research

Autor: Naishka E. Caldero-Rodríguez, Enrique M. Arpa, Diego J. Cárdenas, Lara Martínez-Fernández, Steffen Jockusch, Sourav Kanti Seth, Inés Corral, Carlos E. Crespo-Hernández

Publikováno v: The journal of physical chemistry. B. 126(24)

There is significant interest in developing suitable nucleoside analogs exhibiting high fluorescence and triplet yields to investigate the structure, dynamics, and binding properties of nucleic acids and promote selective photosensitized damage to DN

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::57d7df2650294c412e7202c63d0760ce
https://pubmed.ncbi.nlm.nih.gov/35679327

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Interplay between the Directing Group and Multifunctional Acetate Ligand in Pd-Catalyzed anti-Acetoxylation of Unsymmetrical DialkylSubstituted Alkynes

Autor: Javier Corpas, Enrique M. Arpa, Romain Lapierre, Inés Corral, Pablo Mauleón, Ramón Gómez Arrayás, Juan C. Carretero

Publikováno v: Biblos-e Archivo. Repositorio Institucional de la UAM
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The cooperative action of the acetate ligand, the 2- pyridyl sulfonyl (SO2Py) directing group on the alkyne substrate, and the palladium catalyst has been shown to be crucial for controlling reactivity, regioselectivity, and stereoselectivity in the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::664d599e9a63f8ce6ed687421d380cb7
https://doi.org/10.1021/acscatal.2c00710

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A novel partitioning scheme for the application of the distortion/interaction - activation strain model to intramolecular reactions

Autor: Enrique M. Arpa, Elena Velasco-Juárez

Publikováno v: Theoretical Chemistry Accounts. 140

The distortion/interaction or activation strain model, developed by Houk and Bickelhaupt, relates chemical reactivity to the reagents deformations and reciprocal electronic influences. However, in its original formulation, it struggles to elucidate t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0430b7304d8bffb115570feb36e3daaf
https://doi.org/10.1007/s00214-021-02803-3

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Unravelling the Mechanism of Non-photoactivated [2+2] Cycloaddition Reactions: Relevance of Orbital Interactions and Zwitterionic Intermediates

Autor: Fernando Aguilar-Galindo, Sergio Díaz-Tendero, Enrique M. Arpa

Publikováno v: ChemistrySelect. 2:1089-1093

In this work, a thorough theoretical study of the [2+2] cycloaddition reaction between asymmetric substituted alkenes is presented. The simulations evidence a concerted asynchronous or stepwise mechanism, depending on the nature of the electron-defic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dd7370b4b0cc7882bfa6d77a1c78ee12
https://doi.org/10.1002/slct.201601743

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Weakly bounded intermediates as a previous step towards highly-enantioselective iminium type additions of β-keto-sulfoxides and -sulfones

Autor: Cuauhtemoc Alvarado, Sergio Díaz-Tendero, Enrique M. Arpa, José Alemán, María Frías

Publikováno v: Journal of Molecular Catalysis A: Chemical. 423:308-318

A joined experimental and theoretical study on the addition of β-keto-sulfoxides and -sulfones to enals catalyzed with amine compounds of the Jorgensen-Hayashi type is presented. Theoretically, density functional theory calculations are used to expl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9f2c637f8b990249cc3152ba99b01b04
https://doi.org/10.1016/j.molcata.2016.03.013

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