Substitution enables significant new decay channels for a non-canonical amino acid

UV-Vis absorption spectra and emission peaks of indole and 7-fluoroindole are measured and it is observed that 7-fluoroindole quenches the fluorescence signals significantly compared to indole. This observation is elucidated via reconstruction of the potential energy surfaces, determination of the c...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2022-07, Vol.24 (29), p.17695-1772
Main Authors: Ghosh, Paulami, Nandy, Tonima, Singh, Prashant C, Ghosh, Debashree
Format: Article
Language:English
Subjects:
Absorption spectra
Amino acids
Decay rate
Emission spectra
Fluorine
Intersections
Potential energy
Substitutes
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Summary:UV-Vis absorption spectra and emission peaks of indole and 7-fluoroindole are measured and it is observed that 7-fluoroindole quenches the fluorescence signals significantly compared to indole. This observation is elucidated via reconstruction of the potential energy surfaces, determination of the conical intersections, and dynamical studies. It is observed that a single fluorine substitution on indole leads to the appearance of several accessible low-energy conical intersections that cause fast nonradiative decay. In this paper, we have investigated the nonradiative processes of Ind and 7F-Ind theoretically using high-level methods, such as EOM-EE-CCSD, SA-CASSCF, MS-CASPT2/6-311++G(d,p) levels of theory, to study these pathways and their feasibility. In this paper, we have investigated the nonradiative processes of indole (Ind) and 7-fluoroindole (7F-Ind) using high-level theoretical and spectroscopic methods.
ISSN:1463-9076
1463-9084
DOI:10.1039/d2cp00465h