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Protonated serotonin: Geometry, electronic structures and photophysical properties.

Reza Omidyan1, Zohreh Amanollahi1, Gholamhassan Azimi1

  • 1Department of Chemistry, University of Isfahan, 81746-73441, Isfahan, Iran.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|April 8, 2017
PubMed
Summary

Protonated serotonin exhibits complex photophysical behavior, with proton transfer influencing fluorescence and hydrogen detachment impacting non-radiative decay pathways. These findings offer insights into serotonin's excited-state dynamics.

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Area of Science:

  • Computational Chemistry
  • Photophysics
  • Molecular Spectroscopy

Background:

  • Serotonin is a crucial neurotransmitter with significant biological roles.
  • Understanding the photophysical properties of protonated serotonin is essential for its biological and chemical applications.

Purpose of the Study:

  • To investigate the geometric and electronic structures of protonated serotonin isomers.
  • To elucidate the photophysical consequences of protonation on serotonin's excited-state behavior.

Main Methods:

  • Ab initio calculations using MP2 and CC2 methods.
  • Analysis of relative stabilities, transition energies, and molecular geometries.
  • Investigation of radiative and non-radiative deactivation pathways.
Keywords:
CC2Excited statesMP2 methodsPhotophysicsProtonated

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Main Results:

  • Protonation minimally alters the S1←S0 electronic transition energy of serotonin.
  • Protonated serotonin displays complex photophysical behavior compared to its neutral form.
  • Hydrogen detachment (HD) and hydrogen/proton transfer (H/PT) are identified as key photophysical processes.

Conclusions:

  • Proton transfer (PT) is proposed to be responsible for the fluorescence of protonated serotonin (SERH+).
  • Hydrogen detachment (HD) is suggested as the primary mechanism for non-radiative deactivation in SERH+.
  • The study provides a detailed understanding of the excited-state dynamics of protonated serotonin.