Issue 29, 2022

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
28 fev 2022
Accepted
29 jun 2022
First published
15 jul 2022

Phys. Chem. Chem. Phys., 2022,24, 17695-17702

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

P. Ghosh, T. Nandy, P. C. Singh and D. Ghosh, Phys. Chem. Chem. Phys., 2022, 24, 17695 DOI: 10.1039/D2CP00465H

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