Exploring the solvent regulated electron status properties of astaxanthin by Raman spectroscopy and DFT simulation

IF 4.6 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-07-03 DOI:10.1016/j.saa.2025.126635

Chen Zheng , Shuang Li , Wenhui Fang , Yue Zhang , Fuyang Liu , Wei Zhang , Zhiwei Men

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Abstract

Astaxanthin (AST) is a carotenoid, whose configuration that can be regulated by changing the solvent environment is responsible for their specific photophysical properties. This study investigates the ground and excited states characteristics of AST through Raman and absorption spectra in solvents with varying polarizabilities. The red-shift observed in the Raman and absorption spectra confirms an increase conjugation extent in the AST molecule. Higher polarizability solvent enhances the extent of intramolecular charge transfer (ICT) increases the probability of electronic transitions in the excited state. When

R (n) \geq 0.273

, the Huang-Rhys factor and the electron phonon coupling (EPC) coefficient significantly diminishes. These results suggest that higher solvent polarizability reduces the energy gap and enhances electron delocalization. Desity functional theory (DFT) simulations provide characteristics detailed of ICT within different segments in the excited state.

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利用拉曼光谱和DFT模拟研究虾青素的溶剂调节电子态性质

虾青素（Astaxanthin， AST）是一种类胡萝卜素，其结构可以通过改变溶剂环境来调节，这是其特定光物理性质的原因。本研究通过拉曼光谱和吸收光谱研究了AST在不同极性溶剂中的基态和激发态特征。在拉曼光谱和吸收光谱中观察到的红移证实了AST分子中共轭程度的增加。较高极化率的溶剂增强了分子内电荷转移（ICT）的程度，增加了激发态电子跃迁的概率。当Rn≥0.273时，Huang-Rhys因子和电子-声子耦合系数（EPC）显著减小。这些结果表明，较高的溶剂极化率减小了能隙，增强了电子离域。密度泛函理论（DFT）模拟提供了激发态不同段内ICT的详细特征。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 物理-光谱学

CiteScore

8.40

自引率

11.40%

发文量

1364

审稿时长

40 days

期刊介绍： Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.