Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/257934
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Multi- and single-reference methods for the analysis of multi-state peroxidation of enolates |
Autor: | Ortega, P.; Gil-Guerrero, S.; Veselinova, A.; Zanchet, Alexandre CSIC ORCID; González-Sánchez, L.; Jambrina, P.G.; Sanz-Sanz, Cristina CSIC ORCID | Fecha de publicación: | 8-abr-2021 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 154: 144303 (2021) | Resumen: | In spite of being spin-forbidden, some enzymes are capable of catalyzing the incorporation of O2(ςg-3) to organic substrates without needing any cofactor. It has been established that the process followed by these enzymes starts with the deprotonation of the substrate forming an enolate. In a second stage, the peroxidation of the enolate formation occurs, a process in which the system changes its spin multiplicity from a triplet state to a singlet state. In this article, we study the addition of O2 to enolates using state-of-the-art multi-reference and single-reference methods. Our results confirm that intersystem crossing is promoted by stabilization of the singlet state along the reaction path. When multi-reference methods are used, large active spaces are required, and in this situation, semistochastic heat-bath configuration interaction emerges as a powerful method to study these multi-configurational systems and is in good agreement with PNO-LCCSD(T) when the system is well-represented by a single-configuration. | Descripción: | 9 pags., 6 figs., 2 tabs. | Versión del editor: | http://dx.doi.org/10.1063/5.0046906 | URI: | http://hdl.handle.net/10261/257934 | DOI: | 10.1063/5.0046906 | Identificadores: | doi: 10.1063/5.0046906 issn: 1089-7690 |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
Multi- and single-reference methods.pdf | 2,81 MB | Adobe PDF | Visualizar/Abrir | |
supplementary_information.pdf | 633,26 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
3
checked on 11-abr-2024
WEB OF SCIENCETM
Citations
1
checked on 13-feb-2024
Page view(s)
26
checked on 22-abr-2024
Download(s)
60
checked on 22-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.