Electronic State Mixing and Its Stimulated Raman Signature: A Case Study Using Free FMN and LOV Domain Proteins

In our previous investigation of the excited-state Raman spectra of free flavin mononucleotide (FMN) and the light-oxygen-voltage (LOV) sensitive protein EL222, we observed intensity variations and a red shift in the N<sub>1</sub>-C<sub>2</sub> stretching modes within the S<sub>1</sub> state Raman spectroscopy of EL222. This phenomenon was attributed to potential S<sub>1</sub>/S<sub>2</sub> state mixing. However, the existence of T<sub>1</sub>/T<sub>2</sub> mixing in EL222 remained undetermined. To address this, we employed an avoided crossing model to simulate the influence of electronic state mixing on Raman spectroscopy. Our results indicate that mixing induces redshift or blueshift in the 0-1 Raman transition frequency and alters the equilibrium position, consequently affecting the corresponding Raman intensity. The analysis further suggests that S<sub>1</sub>/S<sub>2</sub> state mixing in EL222 occurs within the weak coupling regime. Additionally, experimental data revealed potential Raman signatures indicative of T<sub>1</sub>/T<sub>2</sub> mixing in EL222.

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Publication Details

Journal
The Journal of Physical Chemistry Letters
Published
2026-03-05
DOI
https://doi.org/10.1021/acs.jpclett.5c04115
Primary Topic
Spectroscopy and Quantum Chemical Studies
Type
article
Field-Weighted Citation Impact
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article

Electronic State Mixing and Its Stimulated Raman Signature: A Case Study Using Free FMN and LOV Domain Proteins

Alessandra Picchiotti, Aditya S. Chaudhari, Miroslav Kloz, Martin Přeček et al.
The Journal of Physical Chemistry Letters
Spectroscopy and Quantum Chemical Studies
article

Electronic State Mixing and Its Stimulated Raman Signature: A Case Study Using Free FMN and LOV Domain Proteins

Alessandra Picchiotti, Aditya S. Chaudhari, Miroslav Kloz, Martin Přeček, Mateusz Rębarz, Gustavo Fuertes, Ying Liu
article en

Abstract

In our previous investigation of the excited-state Raman spectra of free flavin mononucleotide (FMN) and the light-oxygen-voltage (LOV) sensitive protein EL222, we observed intensity variations and a red shift in the N<sub>1</sub>-C<sub>2</sub> stretching modes within the S<sub>1</sub> state Raman spectroscopy of EL222. This phenomenon was attributed to potential S<sub>1</sub>/S<sub>2</sub> state mixing. However, the existence of T<sub>1</sub>/T<sub>2</sub> mixing in EL222 remained undetermined. To address this, we employed an avoided crossing model to simulate the influence of electronic state mixing on Raman spectroscopy. Our results indicate that mixing induces redshift or blueshift in the 0-1 Raman transition frequency and alters the equilibrium position, consequently affecting the corresponding Raman intensity. The analysis further suggests that S<sub>1</sub>/S<sub>2</sub> state mixing in EL222 occurs within the weak coupling regime. Additionally, experimental data revealed potential Raman signatures indicative of T<sub>1</sub>/T<sub>2</sub> mixing in EL222.

The Journal of Physical Chemistry LettersVol. 17(11)
University of Groningen (NL), Extreme Light Infrastructure Beamlines (CZ), Czech Academy of Sciences, Institute of Biotechnology (CZ), Max Planck Institute for the Structure and Dynamics of Matter (DE), Institute of Molecular Life Sciences (HU)
Openalex Percentile: Top 31%
Spectroscopy and Quantum Chemical Studies
DOISourceOpenAlex
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Electronic State Mixing and Its Stimulated Raman Signature: A Case Study Using Free FMN and LOV Domain Proteins — Alessandra Picchiotti, Aditya S. Chaudhari, et al. · The Journal of Physical Chemistry Letters (2026) | TGRS Research Map | TGRS