Polarity and Structure of BODIPYs: A Semiempirical and Chemoinformation Analysis

Telegin, Felix; Marfin, Yuriy S.

doi:10.1134/s0036023622030135

Cited by 5 publications

(8 citation statements)

References 60 publications

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“…The chemical structures of the corresponding dyes are shown below in Scheme 7 and Scheme 8 . Several compounds in this multitude coincide with those estimated in chemoinformatics research based on the submolecular fragments approach [ 57 ].…”

Section: Resultsmentioning

confidence: 58%

“…In previous research, a novel methodology was reported for studying the solvatochromism of BODIPYs [ 56 , 57 ]. This approach explores the empirical generalization of solvents’ functions in Liptay’s theory [ 137 ] of solvatochromism yielding an easy approach for treating a wide variety of spectral data published in the literature.…”

Section: Methodsmentioning

confidence: 99%

“…Parameter A, described by Equation (5), is written in a more general form than in previous research [ 56 , 57 ] (see Supplementary Information ). It helps to use dipole moments in vector form with no additional assumptions because the square of a vector function has a scalar value.…”

Section: Methodsmentioning

confidence: 99%

“…Recent progress in the quantification of the solvatochromism of BODIPY probes [ 56 , 57 ] is promising for the further development of polarity-based approaches for tailoring the structure of fluorophores. Data of such kind have not been systematically analyzed in the literature.…”

Section: Introductionmentioning

confidence: 99%

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Solvatochromic Sensitivity of BODIPY Probes: A New Tool for Selecting Fluorophores and Polarity Mapping

Telegin

Karpova

Makshanova

et al. 2023

IJMS

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This research work is devoted to collecting a high-quality dataset of BODIPYs in a series of 10–30 solvents. In total, 115 individual compounds in 71 solvents are represented by 1698 arrays of the spectral and photophysical properties of the fluorophore. Each dye for a series of solvents is characterized by a calculated value of solvatochromic sensitivity according to a semiempirical approach applied to a series of solvents. The whole dataset is classified into 6 and 24 clusters of solvatochromic sensitivity, from high negative to high positive solvatochromism. The results of the analysis are visualized by the polarity mapping plots depicting, in terms of wavenumbers, the absorption versus emission, stokes shift versus − (absorption maxima + emission maxima), and quantum yield versus stokes shift. An analysis of the clusters combining several dyes in an individual series of solvents shows that dyes of a high solvatochromic sensitivity demonstrate regular behaviour of the corresponding plots suitable for polarity and viscosity mapping. The fluorophores collected in this study represent a high quality dataset of pattern dyes for analytical and bioanalytical applications. The developed tools could be applied for the analysis of the applicability domain of the fluorescent sensors.

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Section: Resultsmentioning

confidence: 58%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Solvatochromic Sensitivity of BODIPY Probes: A New Tool for Selecting Fluorophores and Polarity Mapping

Telegin

Karpova

Makshanova

et al. 2023

IJMS

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“…The idea of the fragment approach was used in the research done by Refs. [70][71][72], which focused on the problems in textile chemistry and the photophysics of fluorescent BODIPY dyes.…”

Section: Introductionmentioning

confidence: 99%

Chemoinformatics Analysis of the Colour Fastness Properties of Acid and Direct Dyes in Textile Coloration

2022

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The efficiency of chemoinformatics methods based on a fragment approach for the analysis of relationships between the chemical structure of textile dyes and colour fastness of the dyeings have been shown by examining a large set of properties, including the light fastness of acid dyes on wool and polyamide fibres, the sensitivity of acid dyes on wool to oxygen bleaching, the wash fastness of acid dyes on wool, the adsorption of direct dyes on cotton, and the photodegradation of azo dyes in solution. An analysis of the developed regression models depicted the contribution of ten substructural molecular fragments for each indicator of the colour fastness properties of acid and direct azo dyes on textile materials. The similarity of several individual multi-atomic fragments for acid and direct azo dyes was found for wool, polyamide, and cotton fibres, which indicates the coinciding mechanisms of the physicochemical processes that accompany the destruction of dyes while testing the light fastness and sensitivity of the dyeings to oxygen bleaching, as well as their adsorption/desorption with the wash fastness and dyeability of wool and cotton.

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Innovations in dyes and chemoinformatics approach

Telegin,

Malanker,

Ran

et al. 2024

Sustainable Innovations in the Textile Industry

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Polarity and Structure of BODIPYs: A Semiempirical and Chemoinformation Analysis

Cited by 5 publications

References 60 publications

Solvatochromic Sensitivity of BODIPY Probes: A New Tool for Selecting Fluorophores and Polarity Mapping

Solvatochromic Sensitivity of BODIPY Probes: A New Tool for Selecting Fluorophores and Polarity Mapping

Chemoinformatics Analysis of the Colour Fastness Properties of Acid and Direct Dyes in Textile Coloration

Innovations in dyes and chemoinformatics approach

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