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Moving from Classical Ru-NHC to Neutral or Charged Rh-NHC Based Catalysts in Olefin Metathesis

Considering the versatility of oxidation states of rhodium together with the successful background of ruthenium-N-heterocyclic carbene based catalysts in olefin metathesis, it is envisaged the exchange of the ruthenium of the latter catalysts by rhodium, bearing an open-shell neutral rhodium center, or a +1 charged one. In the framework of in silico experiments, density functional theory (DFT) calculations have been used to plot the first catalytic cycle that as a first step includes the release of the phosphine. DFT is, in this case, the tool that allows the discovery of the less endergonic reaction profile from the precatalytic species for the neutral catalyst with respect to the corresponding ruthenium one; increasing the endergonic character when dealing with the charged system

A.P. thanks the Spanish MINECO for a project CTQ2014-59832-JIN, and European Commission for a Career Integration Grant (CIG09-GA-2011-293900)

MDPI (Multidisciplinary Digital Publishing Institute)

Manager: Ministerio de Economía y Competitividad (Espanya)
European Commission
Author: Poater Teixidor, Albert
Date: 2016
Abstract: Considering the versatility of oxidation states of rhodium together with the successful background of ruthenium-N-heterocyclic carbene based catalysts in olefin metathesis, it is envisaged the exchange of the ruthenium of the latter catalysts by rhodium, bearing an open-shell neutral rhodium center, or a +1 charged one. In the framework of in silico experiments, density functional theory (DFT) calculations have been used to plot the first catalytic cycle that as a first step includes the release of the phosphine. DFT is, in this case, the tool that allows the discovery of the less endergonic reaction profile from the precatalytic species for the neutral catalyst with respect to the corresponding ruthenium one; increasing the endergonic character when dealing with the charged system
A.P. thanks the Spanish MINECO for a project CTQ2014-59832-JIN, and European Commission for a Career Integration Grant (CIG09-GA-2011-293900)
Format: application/pdf
Document access: http://hdl.handle.net/10256/12970
Language: eng
Publisher: MDPI (Multidisciplinary Digital Publishing Institute)
Collection: info:eu-repo/semantics/altIdentifier/doi/10.3390/molecules21020177
info:eu-repo/semantics/altIdentifier/eissn/1420-3049
info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
info:eu-repo/grantAgreement/MINECO//CTQ2014-59832-JIN/ES/ESCANEO COMPUTACIONAL DE RELACIONES ESTRUCTURA%2FACTIVIDAD DE CATALIZADORES DE OXIDACION DEL AGUA PARA LA GENERACION DE H2/
info:eu-repo/semantics/datase/handle/10256/17256
Rights: Attribution 4.0 Spain
Rights URI: http://creativecommons.org/licenses/by/4.0/es/
Subject: Metàtesi (Química)
Metathesis (Chemistry)
Alquens
Alkenes
Funcional de densitat, Teoria del
Density functionals
Title: Moving from Classical Ru-NHC to Neutral or Charged Rh-NHC Based Catalysts in Olefin Metathesis
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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