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dc.contributor.author | Ortega Álvarez, Pablo | |
dc.contributor.author | Gil-Guerrero, Sara | |
dc.contributor.author | Veselinova Marinova, Anzhela | |
dc.contributor.author | Zanchet, A. | |
dc.contributor.author | González Sánchez, Lola | |
dc.contributor.author | García Jambrina, Pablo | |
dc.contributor.author | Sanz-Sanz, Cristina | |
dc.date.accessioned | 2021-06-11T08:08:48Z | |
dc.date.available | 2021-06-11T08:08:48Z | |
dc.date.issued | 2021 | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/10366/146764 | |
dc.description.abstract | [EN]In spite of being spin-forbidden, some enzymes are capable of catalyzing the incorporation of O2(Σg−3Σg−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. | es_ES |
dc.format.mimetype | application/pdf | |
dc.language.iso | eng | es_ES |
dc.subject | Triplet state | es_ES |
dc.subject | Full configuration interaction | es_ES |
dc.subject | Density functional theory | es_ES |
dc.subject | Configuration interaction | es_ES |
dc.subject | Correlation-consistent basis sets | es_ES |
dc.subject | Minimum energy path problem | es_ES |
dc.subject | Potential energy surfaces | es_ES |
dc.subject | Potential energy barrier | es_ES |
dc.title | Multi- and single-reference methods for the analysis of multi-state peroxidation of enolates | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.relation.publishversion | https://doi.org/10.1063/5.0046906 | |
dc.identifier.doi | 10.1063/5.0046906 | |
dc.relation.projectID | Spanish Ministry of Science and Innovation: FIS2017-83473-C2-P | es_ES |
dc.relation.projectID | Spanish Ministry of Science and Innovation: PID2019-107115GB-C21 | es_ES |
dc.relation.projectID | Spanish Ministry of Science and Innovation: PGC2018-096444-B-I00 | es_ES |
dc.relation.projectID | Junta de Castilla y León and European Social Fund: Grant No. EDU/601/2020 | es_ES |
dc.relation.projectID | Fundación Salamanca City of Culture and Knowledge (program for attracting scientific talent to Salamanca) | es_ES |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es_ES |
dc.identifier.essn | 1089-7690 | |
dc.journal.title | The Journal of Chemical Physics | es_ES |
dc.volume.number | 154 | es_ES |
dc.issue.number | 14 | es_ES |
dc.page.initial | 144303 | es_ES |
dc.type.hasVersion | info:eu-repo/semantics/publishedVersion | es_ES |
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