Tracking Ultrafast Excited-State Bond-Twisting Motion in Solution Close to the Franck−Condon Point

2007 ◽  
Vol 111 (21) ◽  
pp. 6034-6041 ◽  
Author(s):  
Benjamin Dietzek ◽  
Torbjörn Pascher ◽  
Arkady Yartsev
Keyword(s):  
Excited State ◽  
Franck Condon

scholarly journals Exploring the Franck-Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways

2021 ◽  
Author(s):  
Federico Coppola ◽  
Paola Cimino ◽  
Umberto Raucci ◽  
Maria Gabriella Chiariello ◽  
Alessio Petrone ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Main Role ◽  
Photoinduced Charge Transfer ◽  
Electronic Structure Methods ◽  
Franck Condon ◽  
Photoinduced Charge

We present electronic structure methods to unveil non-radiative pathways of photoinduced charge transfer (CT) reactions that play a main role in photophysics and light harvesting technologies. A prototypical π-stacked molecular...

scholarly journals Tracking excited state decay mechanisms of pyrimidine nucleosides in real time

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Rocío Borrego-Varillas ◽  
Artur Nenov ◽  
Piotr Kabaciński ◽  
Irene Conti ◽  
Lucia Ganzer ◽  
...  
Keyword(s):  
Excited State ◽  
Transient Absorption ◽  
Building Blocks ◽  
Transient Absorption Spectroscopy ◽  
Classical Dynamics ◽  
Spectral Signatures ◽  
Spectral Signal ◽  
Order Of Magnitude ◽  
Franck Condon ◽  
Intense Debate

AbstractDNA owes its remarkable photostability to its building blocks—the nucleosides—that efficiently dissipate the energy acquired upon ultraviolet light absorption. The mechanism occurring on a sub-picosecond time scale has been a matter of intense debate. Here we combine sub-30-fs transient absorption spectroscopy experiments with broad spectral coverage and state-of-the-art mixed quantum-classical dynamics with spectral signal simulations to resolve the early steps of the deactivation mechanisms of uridine (Urd) and 5-methyluridine (5mUrd) in aqueous solution. We track the wave packet motion from the Franck-Condon region to the conical intersections (CIs) with the ground state and observe spectral signatures of excited-state vibrational modes. 5mUrd exhibits an order of magnitude longer lifetime with respect to Urd due to the solvent reorganization needed to facilitate bulky methyl group motions leading to the CI. This activates potentially lesion-inducing dynamics such as ring opening. Involvement of the 1nπ* state is found to be negligible.

scholarly journals Excited State Frequencies of Chlorophyll f and Chlorophyll a and Evaluation of Displacement through Franck-Condon Progression Calculations

Molecules ◽  
2019 ◽  
Vol 24 (7) ◽  
pp. 1326 ◽  
Author(s):  
Noura Zamzam ◽  
Jasper van Thor
Keyword(s):  
Excited State ◽  
Chlorophyll A ◽  
High Frequency ◽  
Vibrational Mode ◽  
Low Frequency ◽  
State Frequency ◽  
B3lyp Calculations ◽  
Resonant Raman ◽  
Franck Condon ◽  
Chlorophyll F

We present ground and excited state frequency calculations of the recently discovered extremely red-shifted chlorophyll f. We discuss the experimentally available vibrational mode assignments of chlorophyll f and chlorophyll a which are characterised by particularly large downshifts of 131-keto mode in the excited state. The accuracy of excited state frequencies and their displacements are evaluated by the construction of Franck–Condon (FC) and Herzberg–Teller (HT) progressions at the CAM-B3LYP/6-31G(d) level. Results show that while CAM-B3LYP results are improved relative to B3LYP calculations, the displacements and downshifts of high-frequency modes are underestimated still, and that the progressions calculated for low temperature are dominated by low-frequency modes rather than fingerprint modes that are Resonant Raman active.

scholarly journals Calculating Franck Condon Factor and Potential Curves for X2Σ+-A2Π System of BeBr Molecule

2015 ◽  
Vol 52 ◽  
pp. 5-10
Author(s):  
Adil Nameh Ayaash
Keyword(s):  
Excited State ◽  
Potential Function ◽  
Dissociation Energy ◽  
Ground State ◽  
Spectroscopic Properties ◽  
Spectroscopic Constants ◽  
Condon Factor ◽  
Condon Factors ◽  
Franck Condon ◽  
Potential Curves

The present work concerns by study of spectroscopic properties for Beryllium monobromide BeBr. Franck Condon Factor of BeBr molecule had been calculated theoretically for ground state X2Σ+ and excited state A2Π by special integrals by depending on spectroscopic constants for this molecule. The Dissociation energy and potential curves of this molecule is studied in this work by using Hua potential function, the results of potential curves and Franck Condon Factors converge with other researchers results.

The absorption and fluorescence spectra of 4-(3-methoxybenzylidene)-2-methyl-oxazalone interpreted by Franck–Condon simulation in various pH solvent environments

2020 ◽  
Vol 22 (31) ◽  
pp. 17559-17566 ◽  
Author(s):  
Yu-Hui Liu ◽  
Ya-Jing Peng ◽  
Hang Su ◽  
Chaoyuan Zhu ◽  
Sheng-Hsien Lin
Keyword(s):  
Excited State ◽  
Fluorescence Spectra ◽  
Absorption And Fluorescence Spectra ◽  
Excited State Dynamics ◽  
Water Ph ◽  
Franck Condon

The excited state dynamics of m-MeOBDI in acidic methanol–water (pH = 0.6) investigated through FC simulation interpretation.

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