Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
dc.contributor.author
dc.date.accessioned
2022-09-28T08:08:29Z
dc.date.available
2022-09-28T08:08:29Z
dc.date.issued
2022-07
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dc.description.abstract
The mechanisms for the formation of N-substituted hydrazones by coupling of alcohols and hydrazine, achieved by the sequential processes of acceptorless dehydrogenation and borrowing hydrogen, has been unveiled by density functional theory (DFT) calculations. The release of water and molecular hydrogen as subproducts, combined with the Mn-PNN pincer based catalyst describe a green environment. Mechanistically, apart from describing a complex system of three coupled catalytic pathways, calculations describe the pivotal role of two intermediates, which participate in two catalytic pathways each one. Finally, predictive catalysis plays the role to push forward this reaction toward milder conditions, and thus in line with green chemistry standards
dc.description.sponsorship
A.P. is a Serra Húnter Fellow and ICREA Academia Prize 2019. S.S. and A.P. thank the Spanish MINECO for projects and PID2020-113711GB-I00 and PGC2018-097722-B-I0
Open Access funding provided thanks to the CRUE-CSIC agreement with Wiley
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Wiley
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PID2020-113711GB-I00
PGC2018-097722-B-I00
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Reproducció digital del document publicat a: https://doi.org/10.1002/adts.202100566
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Advanced Theory and Simulations, 2022, vol. 5, núm. 7, p. 2100566
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Articles publicats (D-Q)
dc.rights
Attribution 4.0 International
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dc.subject
dc.title
Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.relation.projectID
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00/ES/DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO/
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-097722-B-I00/ES/REDESCUBRIMIENTO IN SILICO DE MECANISMOS ASISTIDOS DUALES DE LA CATALISIS MONOMETALICA: HACIA EL TRABAJO EN CONDICIONES SUAVES/
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
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dc.identifier.eissn
2513-0390