2026-04-17T07:51:35Zhttps://recercat.cat/oai/request

oai:recercat.cat:10256/129702024-06-18T13:51:47Zcom_2072_452955com_2072_2054col_2072_453073

00925njm 22002777a 4500 dc Poater Teixidor, Albert author 2016 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) http://hdl.handle.net/10256/12970 Metàtesi (Química) Metathesis (Chemistry) Alquens Alkenes Funcional de densitat, Teoria del Density functionals Moving from Classical Ru-NHC to Neutral or Charged Rh-NHC Based Catalysts in Olefin Metathesis