A DFT investigation of the vibrational Stark effect and electric-field response of Violacein

Physical Chemistry Chemical Physics 2026 Open access

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Authors: Giuseppe Cassone, Dario Giuffrida, Rosina Celeste Celeste Ponterio, Franz Saija, Donatella Spadaro, Matteo Tommasini, Sebastiano Trusso
DOI: 10.1039/d6cp01164k
Cited by: 1
References: 67

Abstract

. We analyze the field-induced evolution of the molecular dipole moment, polarizability, vibrational frequencies, and infrared and Raman intensities. Particular attention is devoted to the CC stretching mode, which exhibits a pronounced vibrational Stark effect characterized by a linear response at low field strengths and a non-trivial nonlinear behavior at higher fields. DFT results are rationalized by comparison with first-order perturbation theory following Bishop's formulation, showing excellent agreement in the low-field limit and capturing the overall shape of the Stark response. In addition to altering the electronic properties of Violacein, OEEFs can also induce significant structural modifications, which are insightful for understanding the molecule's interactions with complex biological systems.

Fields of Study & Subjects

Microbial Metabolism and Applications Photonic Crystals and Applications Dyeing and Modifying Textile Fibers

Publication details

Journal / source
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Volume
28
Issue
31
Pages
18961–18972
Publication date
1 January 2026
Language
EN