Disulfide bond photochemistry: the effects of higher excited states and different molecular geometries on disulfide bond cleavage

2019 ◽  
Vol 21 (8) ◽  
pp. 4176-4183 ◽  
Author(s):  
Jun Cao ◽  
Dong-Chu Chen
Keyword(s):  
Excited State ◽  
Excited States ◽  
Disulfide Bond ◽  
Bond Cleavage ◽  
Trajectory Simulations ◽  
Higher Excited States

We have investigated the light-induced cleavage of disulfide bond using MS-CASPT2 based trajectory simulations and provided insights into the intrinsic excited state properties of disulfide molecules.

scholarly journals Ultrafast dynamics in polycyclic aromatic hydrocarbons: the key case of conical intersections at higher excited states and their role in the photophysics of phenanthrene monomer

2019 ◽  
Vol 21 (31) ◽  
pp. 16981-16988 ◽  
Author(s):  
M. Nazari ◽  
C. D. Bösch ◽  
A. Rondi ◽  
A. Francés-Monerris ◽  
M. Marazzi ◽  
...  
Keyword(s):  
Excited State ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Ultrafast Dynamics ◽  
Simultaneous Presence ◽  
Conical Intersections ◽  
Polycyclic Aromatic ◽  
Adiabatic Transitions ◽  
Proper Interpretation ◽  
Higher Excited States

Proper interpretation of phenanthrene's and similar PAHs’ photocycle relies on two higher excited state relaxations due to the simultaneous presence of non-adiabatic and adiabatic transitions.

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 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.

scholarly journals Theoretical Electronic and Rovibrational Studies for Anions of Interest to the DIBs

2013 ◽  
Vol 9 (S297) ◽  
pp. 344-348 ◽  
Author(s):  
R. C. Fortenberry
Keyword(s):  
Excited State ◽  
Excited States ◽  
State Of The Art ◽  
Spectroscopic Constants ◽  
Coupled Cluster ◽  
Electronic Excitations ◽  
Electronically Excited States ◽  
Coupled Cluster Theory ◽  
Electronically Excited ◽  
Enolate Anion

AbstractThe dipole-bound excited state of the methylene nitrile anion (CH2CN−) has been suggested as a candidate carrier for a diffuse interstellar band (DIB) at 803.8 nm. Its corresponding radical has been detected in the interstellar medium (ISM), making the existence for the anion possible. This work applies state-of-the-art ab initio methods such as coupled cluster theory to reproduce accurately the electronic excitations for CH2CN− and the similar methylene enolate anion, CH2CHO−. This same approach has been employed to indicate that 19 other anions may possess electronically excited states, five of which are valence in nature. Concurrently, in order to assist in the detection of these anions in the ISM, work has also been directed towards predicting vibrational frequencies and spectroscopic constants for these anions through the use of quartic force fields (QFFs). Theoretical rovibrational work on anions has thus far included studies of CH2CN−, C3H−, and is currently ongoing for similar systems.

An acidity scale, [H+]hv, for proton quenching of excited states

1989 ◽  
Vol 67 (2) ◽  
pp. 227-238 ◽  
Author(s):  
J. A. Pincock ◽  
P. R. Redden
Keyword(s):  
Excited State ◽  
Fluorescence Quenching ◽  
Excited States ◽  
Benzyl Alcohols ◽  
Fluorescent Indicator ◽  
Quenching Of Fluorescence ◽  
Acidity Scale

An acidity scale for excited state protonation kinetics in 20% ethanol:80% aqueous sulfuric has been developed using 1-cyano-naphthalene as a fluorescent indicator. The utility of this new scale is demonstrated using the proton quenching of fluorescence of a variety of chromophores. These include 1- and 2-cyanonaphthalenes, 1- and 2-methoxynaphthalenes, benzyl alcohols, toluenes, and 2-vinylnaphthalene. Keywords: acidity scale, fluorescence quenching, excited state basicity.

Alkali-modified soy proteins: Effect of salts and disulfide bond cleavage on adhesion and viscosity

1996 ◽  
Vol 73 (8) ◽  
pp. 1063-1066 ◽  
Author(s):  
U. Kalapathy ◽  
N. S. Hettiarachchy ◽  
D. Myers ◽  
K. C. Rhee
Keyword(s):  
Disulfide Bond ◽  
Bond Cleavage ◽  
Soy Proteins
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