2026-04-13T04:14:31Zhttps://recercat.cat/oai/request

oai:recercat.cat:10256/135352024-06-18T13:52:33Zcom_2072_452955com_2072_2054col_2072_453073

00925njm 22002777a 4500 dc Falivene, Laura author Credendino, Raffaele author Poater Teixidor, Albert author Petta, Andrea author Serra, Luigi author Oliva, Romina author Scarano, Vittorio author Cavallo, Luigi author 2016 Developing more efficient catalysts remains one of the primary targets of organometallic chemists. To accelerate reaching this goal, effective molecular descriptors and visualization tools can represent a remarkable aid. Here, we present a Web application for analyzing the catalytic pocket of metal complexes using topographic steric maps as a general and unbiased descriptor that is suitable for every class of catalysts. To show the broad applicability of our approach, we first compared the steric map of a series of transition metal complexes presenting popular mono-, di-, and tetracoordinated ligands and three classic zirconocenes. This comparative analysis highlighted similarities and differences between totally unrelated ligands. Then, we focused on a recently developed Fe(II) catalyst that is active in the asymmetric transfer hydrogenation of ketones and imines. Finally, we expand the scope of these tools to rationalize the inversion of enantioselectivity in enzymatic catalysis, achieved by point mutation of three amino acids of mononuclear p-hydroxymandelate synthase A.P. thanks the Spanish MINECO for project CTQ2014-59832-JIN and European Commission for a Career Integration Grant (CIG09-GA-2011-293900) http://hdl.handle.net/10256/13535 Química organometàl·lica Organometallic chemistry Enzims Enzymes Catalitzadors Catalysts SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps