{"title":"Orientation-dependent solvatochromism in ferrocenyl pyrimidinium conjugates: Comparative analysis and theoretical insights","authors":"Ignacio Aburto, Matías Vidal, Sebastián Yáñez, Carolina Aliaga, Moisés Domínguez","doi":"10.1016/j.dyepig.2024.112489","DOIUrl":null,"url":null,"abstract":"<div><div>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</div></div>","PeriodicalId":302,"journal":{"name":"Dyes and Pigments","volume":"233 ","pages":"Article 112489"},"PeriodicalIF":4.1000,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Dyes and Pigments","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0143720824005552","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, APPLIED","Score":null,"Total":0}
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
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.
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