Author, as appears in the article.: Wu, Jianfang; Alias, Marc; de Graaf, Coen;
Department: Química Física i Inorgànica
URV's Author/s: De Graaf, Cornelis
Keywords: Ultrafast decay Transition-metal-complexes Structural dynamics Quantum Photo deactivation Phosphine complexes Iron porphyrins Intersystem crossing Induced spin-crossover Hartree-fock Fe(ii) complexes Excited state lifetime Crystal-structure Charge Basis-sets Ab initio calculations
Abstract: A computational study is presented in which two strategies of ligand modifications have been explored to invert the relative energy of the metal-to-ligand charge transfer (MLCT) and metal-centered (MC) state in Fe(II)-polypyridyl complexes. Replacing the bipyridines by stronger sigma donors increases the ligand-field strength and pushes the MC state to higher energy, while the use of ligands with a larger pi conjugation leads to lower MLCT energies.
Thematic Areas: Inorganic chemistry Chemistry, inorganic & nuclear
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 23046740
Author's mail: coen.degraaf@urv.cat
Author identifier: 0000-0001-8114-6658
Record's date: 2023-02-26
Papper version: info:eu-repo/semantics/publishedVersion
Papper original source: Inorganics. 8 (2):
APA: Wu, Jianfang; Alias, Marc; de Graaf, Coen; (2020). Controlling the Lifetime of the Triplet MLCT State in Fe(II) Polypyridyl Complexes through Ligand Modification. Inorganics, 8(2), -. DOI: 10.3390/inorganics8020016
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Entity: Universitat Rovira i Virgili
Journal publication year: 2020
Publication Type: Journal Publications
Repositori URV