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dc.contributor.authorVarela Carrete, Jesús Ángel
dc.contributor.authorVázquez Rodríguez, Saulo Angel
dc.contributor.authorMartínez Núñez, Emilio
dc.date.accessioned2018-10-20T15:14:14Z
dc.date.available2018-10-20T15:14:14Z
dc.date.issued2017
dc.identifier.citationVarela, J., Vázquez, S., & Martínez-Núñez, E. (2017). An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis. Chemical Science, 8(5), 3843-3851. doi: 10.1039/c7sc00549k
dc.identifier.issn2041-6539
dc.identifier.urihttp://hdl.handle.net/10347/17542
dc.description.abstractA novel computational method is proposed in this work for use in discovering reaction mechanisms and solving the kinetics of transition metal-catalyzed reactions. The method does not rely on either chemical intuition or assumed a priori mechanisms, and it works in a fully automated fashion. Its core is a procedure, recently developed by one of the authors, that combines accelerated direct dynamics with an efficient geometry-based post-processing algorithm to find transition states (Martinez-Nunez, E., J. Comput. Chem. 2015, 36, 222–234). In the present work, several auxiliary tools have been added to deal with the specific features of transition metal catalytic reactions. As a test case, we chose the cobalt-catalyzed hydroformylation of ethylene because of its well-established mechanism, and the fact that it has already been used in previous automated computational studies. Besides the generally accepted mechanism of Heck and Breslow, several side reactions, such as hydrogenation of the alkene, emerged from our calculations. Additionally, the calculated rate law for the hydroformylation reaction agrees reasonably well with those obtained in previous experimental and theoretical studies
dc.description.sponsorshipThis work was supported by the Spanish MINECO (projects CTQ2014-59015R, CTQ2014-58617R and ORFEO-CINQA network CTQ2014-51912REDC), the Consellería de Cultura, the Educación e Ordenación Universitaria (project GRC2014/032 and Centro singular de investigación de Galicia accreditation 2016– 2019, ED431G/09) and the ERDF
dc.language.isoeng
dc.publisherRoyal Society of Chemistry
dc.relationinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2014-51912/ES/RED ORFEO-CINQA "CENTRO DE INNOVACION EN QUIMICA AVANZADA”
dc.relationinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2014-59015R/ES/SINTESIS SOSTENIBLE DE FARMACOFOROS HETEROCICLICOS Y GRAFENOS BIFENILENICOS MEDIANTE TRANSFORMACIONES CATALITICAS ORGANOMETALICAS
dc.relationinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2014-58617-R/ES/IMULACION DEL PROCESO DE COMBUSTION DE BIOALCOHOLES
dc.rightsThis article is licensed under a Creative Commons Attribution 3.0 Unported Licence
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/deed.es_ES
dc.titleAn automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis
dc.typeinfo:eu-repo/semantics/article
dc.identifier.DOI10.1039/c7sc00549k
dc.relation.publisherversionhttp//doi.org/10.1039/c7sc00549k
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.contributor.affiliationUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Orgánica
dc.description.peerreviewedSI


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