Accurate Prediction for Dynamic Hybrid Local and Charge Transfer Excited States from Optimally Tuned Range-Separated Density Functionals

2019 ◽  
Vol 123 (9) ◽  
pp. 5616-5625 ◽  
Author(s):  
Yanrong Jiang ◽  
Zhubin Hu ◽  
Bin Zhou ◽  
Cheng Zhong ◽  
Zhenrong Sun ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Accurate Prediction ◽  
Density Functionals ◽  
Dynamic Hybrid

scholarly journals Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials

2022 ◽  
Author(s):  
Musen Li ◽  
Rika Kobayashi ◽  
Roger Amos ◽  
Mike Ford ◽  
Jeffrey Robert Reimers
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Materials Science ◽  
Spectroscopic Properties ◽  
Density Functionals ◽  
Potential Error ◽  
Properties Of Materials ◽  
Asymptotic Potential ◽  
Molecular Excited States

Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states involving charge-transfer character. Newly developed materials-science computational...

Synthesis and Photochemical Properties of Re(I) Tricarbonyl Complexes Bound to Thione and Thiazole-2-ylidene Ligands

2020 ◽  
Author(s):  
Matthew Stout ◽  
Brian Skelton ◽  
Alexandre N. Sobolev ◽  
Paolo Raiteri ◽  
Massimiliano Massi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Ligand Exchange ◽  
Ligand Substitution ◽  
Bidentate Ligand ◽  
The Other ◽  
Ligand Exchange Reaction ◽  
Multiple Products ◽  
Ligand Charge Transfer ◽  
Photochemical Properties

<p>Three Re(I) tricarbonyl complexes, with general formulation Re(N^L)(CO)<sub>3</sub>X (where N^L is a bidentate ligand containing a pyridine functionalized in the position 2 with a thione or a thiazol-2-ylidene group and X is either chloro or bromo) were synthesized and their reactivity explored in terms of solvent-dependent ligand substitution, both in the ground and excited states. When dissolved in acetonitrile, the complexes bound to the thione ligand underwent ligand exchange with the solvent resulting in the formation of Re(NCMe)<sub>2</sub>(CO)<sub>3</sub>X. The exchange was found to be reversible, and the starting complex was reformed upon removal of the solvent. On the other hand, the complexes appeared inert in dichloromethane or acetone. Conversely, the complex bound to the thiazole-2-ylidene ligand did not display any ligand exchange reaction in the dark, but underwent photoactivated ligand substitution when excited to its lowest metal-to-ligand charge transfer manifold. Photolysis of this complex in acetonitrile generated multiple products, including Re(I) tricarbonyl and dicarbonyl solvato-complexes as well as free thiazole-2-ylidene ligand.</p>

Charge Transfer Between CO22+ and Ar or Ne at Collision Energies 3-10 eV

2003 ◽  
Vol 68 (1) ◽  
pp. 178-188 ◽  
Author(s):  
Libor Mrázek ◽  
Ján Žabka ◽  
Zdeněk Dolejšek ◽  
Zdeněk Herman
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Ground State ◽  
Scattering Method ◽  
Translational Energy ◽  
Centre Of Mass ◽  
Energy Distributions ◽  
Zener Model ◽  
Beam Scattering ◽  
Product Ions

The beam scattering method was used to investigate non-dissociative single-electron charge transfer between the molecular dication CO22+ and Ar or Ne at several collision energies between 3-10 eV (centre-of-mass, c.m.). Relative translational energy distributions of the product ions showed that in the reaction with Ar the CO2+ product was mainly formed in reactions of the ground state of the dication, CO22+(X3Σg-), leading to the excited states of the product CO2+(A2Πu) and CO2+(B2Σu+). In the reaction with Ne, the largest probability had the process from the reactant dication excited state CO22+(1Σg+) leading to the product ion ground state CO2+(X2Πg). Less probable were processes between the other excited states of the dication CO22+, (1∆g), (1Σu-), (3∆u), also leading to the product ion ground state CO2+(X2Πg). Using the Landau-Zener model of the reaction window, relative populations of the ground and excited states of the dication CO22+ in the reactant beam were roughly estimated as (X3Σg):(1∆g):(1Σg+):(1Σu-):(3∆u) = 1.0:0.6:0.5:0.25:0.25.

scholarly journals Modulation of charge transfer by N-alkylation to control photoluminescence energy and quantum yield

2020 ◽  
Vol 11 (27) ◽  
pp. 6990-6995 ◽  
Author(s):  
Andrew T. Turley ◽  
Andrew Danos ◽  
Antonio Prlj ◽  
Andrew P. Monkman ◽  
Basile F. E. Curchod ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Quantum Yield ◽  
Excited States

A versatile N-alkylation strategy controls the presence of charge-transfer excited states and the emission colour of N-heterocyclic chromophores.

ChemInform Abstract: CHARGE-TRANSFER EXCITED STATES AS MOLECULAR PHOTODIODES

1981 ◽  
Vol 12 (37) ◽  
Author(s):  
J. K. NAGLE ◽  
J. S. BERNSTEIN ◽  
R. C. YOUNG ◽  
T. J. MEYER
Keyword(s):  
Charge Transfer ◽  
Excited States
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