Evidence for a Lowest Energy 3MLCT Excited State in [Fe(tpy)(CN)3]–

2021 ◽  
Author(s):  
Sebastian B. Vittardi ◽  
Rajani Thapa Magar ◽  
Briana Schrage ◽  
Christopher Ziegler ◽  
Elena Jakubikova ◽  
...  
Keyword(s):  
Excited State ◽  
Dft Calculations ◽  
Transient Absorption ◽  
Absorption Data ◽  
Td Dft ◽  
Kinetic Component ◽  
Spectroscopic Signatures

Transient absorption data of [FeII(tpy)(CN)3]- reveals spectroscopic signatures indicative of 3MLCT with a ~10 ps kinetic component. These data are supported by DFT and TD-DFT calculations, which show that excited...

Spectroscopic signatures of ligand field states in {RuII(imine)} complexes

2016 ◽  
Vol 45 (13) ◽  
pp. 5464-5475 ◽  
Author(s):  
Alejandro Cadranel ◽  
German E. Pieslinger ◽  
Pornthip Tongying ◽  
Masaru K. Kuno ◽  
Luis M. Baraldo ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Transient Absorption ◽  
Ligand Field ◽  
Absorption Bands ◽  
Td Dft ◽  
Spectroscopic Signatures ◽  
Decay Cascade

Clear spectroscopic signatures of ligand field states in the MLCT decay cascade of trans-[Ru(L)4(NCS)2] (L = pyridine or 4-methoxypyridine) were found. (TD)DFT calculations reveal the presence of both MLCT and LMCT transient absorption bands.

Finding the optimal exchange–correlation functional to describe the excited state properties of push–pull organic dyes designed for thermally activated delayed fluorescence

2020 ◽  
Vol 22 (28) ◽  
pp. 16387-16399 ◽  
Author(s):  
Tom Cardeynaels ◽  
Simon Paredis ◽  
Jasper Deckers ◽  
Sonny Brebels ◽  
Dirk Vanderzande ◽  
...  
Keyword(s):  
Excited State ◽  
Dft Calculations ◽  
Organic Dyes ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Exchange Correlation ◽  
Thermally Activated ◽  
Td Dft ◽  
Donor Acceptor

In view of designing organic dyes for TADF, TD-DFT calculations are performed on 10 prototypical donor-acceptor compounds and are benchmarked against riCC2 calculations, demonstrating that modified range-separated hybrids perform best.

Femtosecond spectroscopy and TD-DFT calculations of CuCl42− excited states

2014 ◽  
Vol 43 (47) ◽  
pp. 17820-17827 ◽  
Author(s):  
Elena N. Golubeva ◽  
Ekaterina M. Zubanova ◽  
Michail Ya. Melnikov ◽  
Fedor E. Gostev ◽  
Ivan V. Shelaev ◽  
...  
Keyword(s):  
Steady State ◽  
Dft Calculations ◽  
Excited States ◽  
Transient Absorption ◽  
Femtosecond Spectroscopy ◽  
Transient Absorption Spectroscopy ◽  
Femtosecond Transient Absorption ◽  
Td Dft ◽  
Femtosecond Transient Absorption Spectroscopy ◽  
Photoinduced Processes

Photoinduced processes of tetrahexylammonium tetrachlorocuprate [(C6H13)4N]2CuIICl4 in chloro-organic solvents were investigated by steady state photolysis and femtosecond transient absorption spectroscopy, as well as TD-DFT calculations of excited terms.

scholarly journals Band-selective dynamics in charge-transfer excited iron carbene complexes

2019 ◽  
Vol 216 ◽  
pp. 191-210 ◽  
Author(s):  
Pavel Chábera ◽  
Lisa A. Fredin ◽  
Kasper S. Kjær ◽  
Nils W. Rosemann ◽  
Linnea Lindh ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Dft Calculations ◽  
Ultrafast Spectroscopy ◽  
Carbene Complexes ◽  
Carbene Complex ◽  
State Evolution ◽  
Td Dft

A combination of ultrafast spectroscopy and DFT/TD-DFT calculations of a recently synthesised iron carbene complex elucidates the ultrafast excited state evolution processes in these systems.

scholarly journals An Insight into the Excitation States of Small Molecular Semiconductor Y6

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4118
Author(s):  
Xianshao Zou ◽  
Guanzhao Wen ◽  
Rong Hu ◽  
Geng Dong ◽  
Chengyun Zhang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Excited State ◽  
Dft Calculations ◽  
Density Functional ◽  
Radiative Decay ◽  
Polymer Solar Cells ◽  
Distribution Analysis ◽  
Exciton Lifetime ◽  
Td Dft ◽  
Molecular Semiconductor

Y6 is a new type of non-fullerene acceptor, which has led to power conversion efficiencies of single-junction polymer solar cells over 17% when combined with a careful choice of polymeric donors. However, the excited state characteristics of Y6, which is closely correlated with its opto-electronic applications, are not clear yet. In this work, we studied the excited state properties of the Y6 solution and Y6 film, by using steady-state and time-resolved spectroscopies as well as time-dependent density functional theory (TD-DFT) calculations. UV-Vis absorption and fluorescence simulation, natural transition orbitals (NTOs) and hole-electron distribution analysis of Y6 solution were performed for understanding the excitation properties of Y6 by using TD-DFT calculations. The lifetimes of the lowest singlet excited state in Y6 solution and film were estimated to be 0.98 and 0.8 ns, respectively. Combining the exciton lifetime and photoluminescence (PL) quantum yield, the intrinsic radiative decay lifetimes of Y6 in the solution and film were estimated, which were 1.3 and 10.5 ns for the Y6 solution and film, respectively. Long exciton lifetime (~0.8 ns) and intrinsic radiative decay lifetime (~10.5 ns) of Y6 film enable Y6 to be a good acceptor material for the application of polymer solar cells.

Hydrogen bonding tunes the early stage of hydrogen-atom abstracting reaction

2014 ◽  
Vol 16 (33) ◽  
pp. 17828-17834 ◽  
Author(s):  
Yang Yang ◽  
Lei Liu ◽  
Junsheng Chen ◽  
Keli Han
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Atom ◽  
Dft Calculations ◽  
Absorption Spectroscopy ◽  
Transient Absorption ◽  
Early Stage ◽  
Reaction Dynamics ◽  
Transient Absorption Spectroscopy ◽  
Td Dft

The spontaneous and collision-assisted hydrogen-atom abstracting reaction dynamics of triplet benzil are investigated through a combination of transient absorption spectroscopy with TD-DFT calculations.

Excited-State Dynamics in the RNA Nucleotide Uridine 5’-Monophosphate Investigated by Femtosecond Broadband Transient Absorption Spectroscopy

2019 ◽  
Author(s):  
Matthew M. Brister ◽  
Carlos Crespo-Hernández
Keyword(s):  
Excited State ◽  
Excited States ◽  
Ground State ◽  
Transient Absorption ◽  
Electronic Energy ◽  
Transient Absorption Spectroscopy ◽  
Electronic Relaxation ◽  
Vibrationally Excited ◽  
Excited State Dynamics ◽  
Π State

<p></p><p> Damage to RNA from ultraviolet radiation induce chemical modifications to the nucleobases. Unraveling the excited states involved in these reactions is essential, but investigations aimed at understanding the electronic-energy relaxation pathways of the RNA nucleotide uridine 5’-monophosphate (UMP) have not received enough attention. In this Letter, the excited-state dynamics of UMP is investigated in aqueous solution. Excitation at 267 nm results in a trifurcation event that leads to the simultaneous population of the vibrationally-excited ground state, a longlived <sup>1</sup>n<sub>O</sub>π* state, and a receiver triplet state within 200 fs. The receiver state internally convert to the long-lived <sup>3</sup>ππ* state in an ultrafast time scale. The results elucidate the electronic relaxation pathways and clarify earlier transient absorption experiments performed for uracil derivatives in solution. This mechanistic information is important because long-lived nπ* and ππ* excited states of both singlet and triplet multiplicities are thought to lead to the formation of harmful photoproducts.</p><p></p>

scholarly journals Theoretical investigations on the structure–property relationships of Au13and AuxM13−xnanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51538-51545 ◽  
Author(s):  
Ying Lv ◽  
Xi Kang ◽  
Sha Yang ◽  
Tao Chen ◽  
Ao Liu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Theoretical Investigations ◽  
Td Dft

The effect of ligands and dopants on AuxM13−xNCs was studied by DFT and TD-DFT calculations.

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