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用稳态法估算4-NPMB香豆素分子电偶极矩及分析优先溶剂化和荧光猝灭的实验与理论方法

Experimental and Theoretical Approach to Estimate Electric Dipole Moments and Analysis of Preferential Solvation, Fluorescence Quenching of 4 NPMB Coumarin Molecule by Steady State Method.

作者信息

Chillargikar Shivakumar, Patil Omnath, Hanagodimath S M

机构信息

Department of PG Studies and Research in Physics, Gulbarga University, Kalaburagi, 585 106, Karnataka, India.

出版信息

J Fluoresc. 2025 May 13. doi: 10.1007/s10895-025-04331-w.

Abstract

The fluorescence and absorption characteristics of coumarin 1-(4-nitro-phenoxymethyl)-benzo[f]-chromen-3-one (4NPMB) at room temperature are examined in a mixture of acetonitrile (ACN) and tetrahydrofuran (THF) as well as in a few pure organic solvents. The influence of pure liquids on spectral characteristics is examined using various theories. Ground and excited state electric dipole moments were computed employing theoretical and Solvatochromic approaches. The redshift and excited electric dipole moment value of a molecule indicates that the molecule has gone through the intermolecular charge transfer (ICT). Kamlet-Taft suggests that the 4NPMB molecule integrates the solvent by its hydrogen bonding parameter rather than the dielectric parameter. From Catalan linear regression, we found that solvent acidity (SA) and the polarizability (SP) of a solvent have much more influence compared to solvent basicity (SB) and di-polarity (SdP) on a molecule. According to the preferential solvation investigation, tetrahydrofuran dominates the system up to the bulk molar fraction of 0.31. Acetonitrile thereafter takes over, as shown by the value of the preferential solvation constant ( . Fluorescence quenching of physiologically active fluorescent probe examined by using aniline as a quencher in various solvents. According to the fluorescence quenching investigation, the Stern-Volmer plot in solvents with varying dielectric constants exhibits a linear dependency, revealing that quenching responses are dynamic in nature. Different types of quenching associated with the reaction have been found, and their corresponding quenching parameters have been evaluated.

摘要

在乙腈(ACN)和四氢呋喃(THF)的混合物以及几种纯有机溶剂中,研究了香豆素1-(4-硝基苯氧基甲基)-苯并[f]色烯-3-酮(4NPMB)在室温下的荧光和吸收特性。使用各种理论研究了纯液体对光谱特性的影响。采用理论和溶剂化显色方法计算了基态和激发态的电偶极矩。分子的红移和激发电偶极矩值表明该分子经历了分子间电荷转移(ICT)。Kamlet-Taft表明,4NPMB分子通过其氢键参数而非介电参数与溶剂结合。根据加泰罗尼亚线性回归,我们发现溶剂酸度(SA)和溶剂的极化率(SP)对分子的影响比溶剂碱度(SB)和双极性(SdP)大得多。根据优先溶剂化研究,在本体摩尔分数达到0.31之前,四氢呋喃在体系中占主导地位。此后乙腈取而代之,这由优先溶剂化常数的值所示。使用苯胺作为猝灭剂,在各种溶剂中研究了生理活性荧光探针的荧光猝灭。根据荧光猝灭研究,在具有不同介电常数的溶剂中,Stern-Volmer图呈现线性相关性,表明猝灭反应本质上是动态的。已经发现了与该反应相关的不同类型的猝灭,并评估了它们相应的猝灭参数。

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