A model electronic Hamiltonian to describe low‐lying d–d and metal‐to‐ligand charge‐transfer excited states of [Fe(bpy)3]2+
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26444
Abstract: A simple practical method to compute both d–d and metal‐to‐ligand charge‐transfer (MLCT) excited states of iron(II) polypyridyl complexes is proposed for use in simulation studies. Specifically, a model electronic Hamiltonian developed previously for d–d excited… read more here.
Keywords: ligand charge; low lying; model; metal ligand ... See more keywords
Advancing the a Posteriori Quest for Deep-Blue Phosphorescence: Quantifying Excitation-Induced Metal-to-Ligand Charge Transfer as a Guiding Indicator
Sign Up to like & getrecommendations! Published in 2020 at "Organometallics"
DOI: 10.1021/acs.organomet.0c00506
Abstract: To advance the a posteriori quest for deep-blue phosphorescence, we quantify the degree of metal-to-ligand charge transfer (MLCT) upon excitation using density functional theory calculations. We al... read more here.
Keywords: quest deep; posteriori quest; ligand charge; deep blue ... See more keywords
Luminescent magnesium complexes with intra- and inter-ligand charge transfer.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical communications"
DOI: 10.1039/d2cc04142a
Abstract: Herein, we report two 2,2'-pyridylpyrrolide (PyPyrH) ligand supported magnesium complexes (1 and 2), which demonstrate bright luminescence with a quantum yield of 22% and 14% in the solid state, respectively. Theoretical calculations reveal that their… read more here.
Keywords: inter ligand; ligand; magnesium complexes; ligand charge ... See more keywords
Vapochromism of an iridium(III) bis-terpyridine complex based on the modulation of halide-to-ligand charge transfer transition.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d2dt00368f
Abstract: We report, for the first time, a color change originating from the shift of the halide-to-ligand charge transfer (XLCT) band of the Ir(III) bis-terpyridine complex crystal in response to the sorption/desorption of water of crystallization.… read more here.
Keywords: desorption; water; halide ligand; iii ... See more keywords
Dinuclear ligand-to-ligand charge transfer complexes.
Sign Up to like & getrecommendations! Published in 2023 at "Dalton transactions"
DOI: 10.1039/d2dt03385b
Abstract: The synthesis and characterization of dinuclear ligand-to-ligand charge transfer complexes are described. Each complex is comprised of square-planar platinum(II) coordinated to a 3-tert-butyl-orthocatecholate donor and a 4,4'-di-tert-butyl-2,2'-bipyridine acceptor. Both complexes exhibit donor → acceptor ligand-to-ligand… read more here.
Keywords: ligand ligand; charge transfer; ligand charge; ligand ... See more keywords
Square-Planar Heteroleptic Complexes of α-Diimine-NiII-Catecholate Type: Intramolecular Ligand-to-Ligand Charge Transfer
Sign Up to like & getrecommendations! Published in 2021 at "Molecules"
DOI: 10.3390/molecules26154622
Abstract: Two heteroleptic NiII complexes combined the redox-active catecholate and 2,2′- bipyridine ligand platforms were synthesized to observe a photoinduced intramolecular ligand-to-ligand charge transfer (LL’CT, HOMOcatecholate → LUMOα-diimine). A molecular design of compound [NiII(3,6-Cat)(bipy)]∙CH3CN (1) on… read more here.
Keywords: intramolecular ligand; ligand charge; square planar; ligand ... See more keywords