2026-04-17T22:14:36Zhttps://recercat.cat/oai/request

oai:recercat.cat:10256/147692024-06-18T13:53:16Zcom_2072_452955com_2072_2054col_2072_453073

00925njm 22002777a 4500 dc Luque Urrutia, Jesús Antonio author Gimferrer Andrés, Martí author Casals Cruañas, Èric author Poater Teixidor, Albert author 2017-12-14 Density functional theory (DFT) calculations have been used to investigate the behavior of different transition metals from Groups 8 (Fe and Ru) and 9 (Co and Rh) in an already well-known catalytic mechanism, which is based on an Ru(SIMes)(PPh3)Cl2=CH(Ph) complex. As expected, Ru has proven to perform better than their Fe, Co, and Rh counterparts. Even though the topographic steric maps analysis shows no difference in sterical hindrance for any of the metal centers, geometrically, the Fe-based species show a high rigidity with shorter and stronger bonds confirmed by Mayer Bond Orders. The systems bearing Co as a metallic center might present a reactivity that is, surprisingly, too high according to conceptual DFT, which would consequently be a drawback for the formation of the fundamental species of the reaction pathway: the metallacycle intermediate A.P. thanks the Spanish MINECO for a project CTQ2014-59832-JIN and Xarxa de Química Teòrica i Computacional for a VALCHEM2016 project http://hdl.handle.net/10256/14769 Funcional de densitat, Teoria del Density functionals Mecanismes de reacció (Química) Reaction mechanisms (Chemistry) Metàtesi (Química) Metathesis (Chemistry) Alquens Alkenes In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co