Orientation-dependent solvatochromism in ferrocenyl pyrimidinium conjugates: Comparative analysis and theoretical insights

IF 4.1 3区工程技术 Q2 CHEMISTRY, APPLIED

Dyes and Pigments Pub Date : 2024-10-19 DOI:10.1016/j.dyepig.2024.112489

Ignacio Aburto, Matías Vidal, Sebastián Yáñez, Carolina Aliaga, Moisés Domínguez

引用次数: 0

Abstract

New ferrocenyl-2-pyrimidinium solvatochromic conjugates were synthesized and their solvatochromic inverted behavior was compared to that of ferrocenyl-4-pyrimidinium dyes. These results were rationalized using EPR spectroscopy, multiparametric studies, density functional theory (DFT) calculations, and Monte Carlo simulations. The present work illustrates how a change in the orientation of the donor/acceptor pair in ferrocene-based dyes controls the solvatochromic shift ranges and inversion points, providing a new tool for the future design of ferrocenyl push-pull dyes with controlled polarity-sensing capabilities

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二茂铁嘧啶共轭物中的定向溶色作用：比较分析和理论见解

合成了新的二茂铁基-2-嘧啶溶色共轭物，并将其溶色倒置行为与二茂铁基-4-嘧啶染料的溶色倒置行为进行了比较。利用 EPR 光谱、多参数研究、密度泛函理论 (DFT) 计算和蒙特卡罗模拟对这些结果进行了合理的解释。本研究说明了改变二茂铁基染料中供体/受体对的取向如何控制溶解变色位移范围和反转点，为将来设计具有可控极性感应能力的二茂铁基推挽染料提供了新的工具。

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

Dyes and Pigments 工程技术-材料科学：纺织

CiteScore

8.20

自引率

13.30%

发文量

933

审稿时长

33 days

期刊介绍： Dyes and Pigments covers the scientific and technical aspects of the chemistry and physics of dyes, pigments and their intermediates. Emphasis is placed on the properties of the colouring matters themselves rather than on their applications or the system in which they may be applied. Thus the journal accepts research and review papers on the synthesis of dyes, pigments and intermediates, their physical or chemical properties, e.g. spectroscopic, surface, solution or solid state characteristics, the physical aspects of their preparation, e.g. precipitation, nucleation and growth, crystal formation, liquid crystalline characteristics, their photochemical, ecological or biological properties and the relationship between colour and chemical constitution. However, papers are considered which deal with the more fundamental aspects of colourant application and of the interactions of colourants with substrates or media. The journal will interest a wide variety of workers in a range of disciplines whose work involves dyes, pigments and their intermediates, and provides a platform for investigators with common interests but diverse fields of activity such as cosmetics, reprographics, dye and pigment synthesis, medical research, polymers, etc.