A TDDFT description of the low-energy excited states of copper and zinc metalloenediynesElectronic supplementary information (ESI) available: Cartesian coordinates of optimized structures and tables of the TDDFT configurations for each excited state. See http://www.rsc.org/suppdata/cc/b3/b308633j/

2003 ◽  
pp. 2876 ◽  
Author(s):  
Aurora E. Clark ◽  
Ernest R. Davidson ◽  
Jeffrey M. Zaleski
Keyword(s):  
Excited State ◽  
Excited States ◽  
Low Energy ◽  
Supplementary Information ◽  
Cartesian Coordinates ◽  
Copper And Zinc

Photoinduced ligand dissociation follows reverse energy gap law: nitrile photodissociation from low energy 3MLCT excited states

2020 ◽  
Vol 56 (29) ◽  
pp. 4070-4073
Author(s):  
Lauren M. Loftus ◽  
Jeffrey J. Rack ◽  
Claudia Turro
Keyword(s):  
Excited State ◽  
Excited States ◽  
Absorption Spectroscopy ◽  
Transient Absorption ◽  
Energy Gap ◽  
Low Energy ◽  
Transient Absorption Spectroscopy ◽  
Ligand Dissociation ◽  
Energy Gap Law

Transient absorption spectroscopy is used to show that stabilization of the 3MLCT excited state in a series of Ru(ii) complexes leads to decreased population of the 3LF state, but does not reduce the efficiency of photoinduced nitrile dissociation.

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>

The Malleable Excited States of Benzothiadiazole Dyes and Investigation of their Potential for Photochemical Control

2019 ◽  
Author(s):  
Caroline C. Warner ◽  
andrea thooft ◽  
Bryan J. Lampkin ◽  
selin demirci ◽  
Brett VanVeller
Keyword(s):  
Excited State ◽  
Excited States ◽  
Polar Solvent ◽  
Nonpolar Solvent ◽  
Photochemical Degradation ◽  
Solvent Lead ◽  
Environmentally Sensitive

<p>A strategy to control the efficiency of a photocleavage reaction based on changing the nature of the excited state is presented. A novel class of photoactive compounds has been synthesized by combining the classical o-nitrobenzyl scaffold with an environmentally sensitive dye, 4-amino-nitrobenzothiazole. Irradiation in a polar solvent lead to an excited state that is inoperative for photochemistry whereas excitation in a nonpolar solvent lead to an excited state that is photochemically active. A photochemical degradation appears to be the preferred process in contrast to the intended photocleavage process.</p>

Excited State Tracking During the Relaxation of Coordination Compounds

2018 ◽  
Author(s):  
Juan Sanz García ◽  
Martial Boggio-Pasqua ◽  
Ilaria Ciofini ◽  
Marco Campetella
Keyword(s):  
Excited State ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Photochemical Reactions ◽  
Complex Nature ◽  
Electronic Excited States ◽  
Ruthenium Nitrosyl ◽  
State Tracking ◽  
Energy Surfaces ◽  
Electronic Wavefunction

<div>The ability to locate minima on electronic excited states (ESs) potential energy surfaces (PESs) both in the case of bright and dark states is crucial for a full understanding of photochemical reactions. This task has become a standard practice for small- to medium-sized organic chromophores thanks to the constant developments in the field of computational photochemistry. However, this remains a very challenging effort when it comes to the optimization of ESs of transition metal complexes (TMCs), not only due to the presence of several electronic excited states close in energy, but also due to the complex nature of the excited states involved. In this article, we present a simple yet powerful method to follow an excited state of interest during a structural optimization in the case of TMC, based on the use of a compact hole-particle representation of the electronic transition, namely the natural transition orbitals (NTOs). State tracking using NTOs is unambiguously accomplished by computing the mono-electronic wavefunction overlap between consecutive steps of the optimization. Here, we demonstrate that this simple but robust procedure works not only in the case of the cytosine but also in the case of the ES optimization of a ruthenium-nitrosyl complex which is very problematic with standard approaches.</div>

scholarly journals Influence of TOPO and TOPO-CdSe/ZnS Quantum Dots on Luminescence Photodynamics of InP/InAsP/InPHeterostructure Nanowires

Nanomaterials ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 640
Author(s):  
Artem I. Khrebtov ◽  
Vladimir V. Danilov ◽  
Anastasia S. Kulagina ◽  
Rodion R. Reznik ◽  
Ivan D. Skurlov ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Excited States ◽  
Molecular Beam ◽  
Surface Passivation ◽  
Low Energy ◽  
Trioctylphosphine Oxide ◽  
Reverse Transfer ◽  
Semiconductor Heterostructure ◽  
Ligand Type

The passivation influence by ligands coverage with trioctylphosphine oxide (TOPO) and TOPO including colloidal CdSe/ZnS quantum dots (QDs) on optical properties of the semiconductor heterostructure, namely an array of InP nanowires (NWs) with InAsP nanoinsertion grown by Au-assisted molecular beam epitaxy on Si (111) substrates, was investigated. A significant dependence of the photoluminescence (PL) dynamics of the InAsP insertions on the ligand type was shown, which was associated with the changes in the excitation translation channels in the heterostructure. This change was caused by a different interaction of the ligand shells with the surface of InP NWs, which led to the formation of different interfacial low-energy states at the NW-ligand boundary, such as surface-localized antibonding orbitals and hybridized states that were energetically close to the radiating state and participate in the transfer of excitation. It was shown that the quenching of excited states associated with the capture of excitation to interfacial low-energy traps was compensated by the increasing role of the “reverse transfer” mechanism. As a result, the effectiveness of TOPO-CdSe/ZnS QDs as a novel surface passivation coating was demonstrated.

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

Electron capture into excited states of low-energy Krq+(q=8-7) ions

1989 ◽  
Vol 22 (1) ◽  
pp. 71-81 ◽  
Author(s):  
T Bouchama ◽  
M Druetta ◽  
S Martin
Keyword(s):  
Excited States ◽  
Electron Capture ◽  
Low Energy
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