Autor según el artículo: Moran-Gonzalez, Lucia; Pedregal, Jaime Rodriguez-Guerra; Besora, Maria; Maseras, Feliu;
Departamento: Química Física i Inorgànica
Autor/es de la URV: Besora Bonet, Maria
Palabras clave: Total energies Set model chemistry Nhc ligands N-heterocyclic carbenes Metal-ligand bond Hidden descriptors Density functional calculations Catalysis Bond dissociation energy
Resumen: The interaction of N-heterocyclic carbene (NHC) ligands with transition metal centers is analyzed with a set of descriptors derived from the statistical treatment of density functional theory (DFT) computational results. These descriptors, labeled as hidden descriptors (HD), had been previously defined in our group and here are applied with the help of a user-friendly web application developed for that purpose: BDE Matrix App. Five HDs are computed with little computational effort for each NHC under consideration. Expectations are confirmed in that the binding to the metal center is largely ruled by the first two descriptors, suitably associated to sigma donation and pi backdonation, and the approach leads to a straightforward comparison of their quantitative values. The study is extended beyond NHCs, and other neutral ligands, such as cyclopropenylidenes, phosphines, and amines are considered. The procedure is shown to be well suited to provide a unified framework for the comparison of these diverse ligands.
Áreas temáticas: Química Medicina i Materiais Interdisciplinar Inorganic chemistry Farmacia Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Chemistry, inorganic & nuclear Astronomia / física
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: maria.besora@urv.cat
Identificador del autor: 0000-0002-6656-5827
Fecha de alta del registro: 2024-09-07
Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
Enlace a la fuente original: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/ejic.202100932
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: European Journal Of Inorganic Chemistry. 2022 (3):
Referencia de l'ítem segons les normes APA: Moran-Gonzalez, Lucia; Pedregal, Jaime Rodriguez-Guerra; Besora, Maria; Maseras, Feliu; (2022). Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App. European Journal Of Inorganic Chemistry, 2022(3), -. DOI: 10.1002/ejic.202100932
DOI del artículo: 10.1002/ejic.202100932
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2022
Tipo de publicación: Journal Publications
Repositori URV