Study between solvatochromism and steady-state and time-resolved fluorescence measurements of the Methylene blue in binary mixtures

Santin, Luiza R. R; Santos, Sandra Carvalho dos; Novo, Diogo La Rosa; Bianchini, Daniela; Gerola, Adriana P.; Braga, Gustavo; Caetano, Wilker; Moreira, Leonardo Marmo; Bastos, E. L.; Romani, Ana Paula; Oliveira, Hueder Paulo Moisés de

doi:10.1016/j.dyepig.2015.03.004

Cited by 23 publications

(7 citation statements)

References 54 publications

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“…As shown in Table a, our DL model predicts the optical properties of widely used core structures of chromophores and fluorophores − such as Nile red, Prodan, methylene blue, and l -tyrosine . In addition, we compared the λ abs and λ emi values predicted by our DL model and TD-DFT calculations for 131 combinations involving 53 chromophores (Figure S5 and Table S6).…”

Section: Resultsmentioning

confidence: 99%

Deep Learning Optical Spectroscopy Based on Experimental Database: Potential Applications to Molecular Design

Joung

Han

Hwang

et al. 2021

JACS Au

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Accurate and reliable prediction of the optical and photophysical properties of organic compounds is important in various research fields. Here, we developed deep learning (DL) optical spectroscopy using a DL model and experimental database to predict seven optical and photophysical properties of organic compounds, namely, the absorption peak position and bandwidth, extinction coefficient, emission peak position and bandwidth, photoluminescence quantum yield (PLQY), and emission lifetime. Our DL model included the chromophore–solvent interaction to account for the effect of local environments on the optical and photophysical properties of organic compounds and was trained using an experimental database of 30 094 chromophore/solvent combinations. Our DL optical spectroscopy made it possible to reliably and quickly predict the aforementioned properties of organic compounds in solution, gas phase, film, and powder with the root mean squared errors of 26.6 and 28.0 nm for absorption and emission peak positions, 603 and 532 cm –1 for absorption and emission bandwidths, and 0.209, 0.371, and 0.262 for the logarithm of the extinction coefficient, PLQY, and emission lifetime, respectively. Finally, we demonstrated how a blue emitter with desired optical and photophysical properties could be efficiently virtually screened and developed by DL optical spectroscopy. DL optical spectroscopy can be efficiently used for developing chromophores and fluorophores in various research areas.

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Section: Resultsmentioning

confidence: 99%

Deep Learning Optical Spectroscopy Based on Experimental Database: Potential Applications to Molecular Design

Joung

Han

Hwang

et al. 2021

JACS Au

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“…The intramolecular charge transfer in the MB molecule is sensitive to the solvent, i.e., it shows solvatochromism [28][29][30]. However, contrary to the typical betaine-type probes employed in solvatochromic studies [31,32], the solvatochromism of MB is poor, that is to say, the solvent polarity has no regular effect on its spectral behavior [28].…”

Section: The Resonance Virtual Equilibrium Hypothesismentioning

confidence: 99%

“…These facts permit to assume that the charge distribution in the MB momomer varies in the direction from mesomer II to mesomer I as the temperature increases or, to put it another way, as the water polarity decreases. With respect to the linearity concept implied in the additivity assumption, this is not dissimilar to that made to build the empirical solvent polarity scales [28][29][30], but in this work it comprises the spectrum in the whole wavelength range analyzed, and not only the wavelength at the maximum absorbance. In any case, the additivity assumption will be either validated or refuted depending on the goodness degree of the fitting procedures performed hereafter.…”

Section: The Resonance Virtual Equilibrium Hypothesismentioning

confidence: 99%

Visible light spectroscopic analysis of Methylene Blue in water; the resonance virtual equilibrium hypothesis

2019

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After a critical approach to the centennial literature on Methylene Blue self-aggregation in water, accurate visible-light absorption spectra and thermodynamic equilibrium constants for the monomeric and dimeric forms of this dye in water at different temperatures were obtained by means of a novel procedure based on the Beer-Lambert equation. A thermo-solvatochromic effect was clearly detected in the monomer spectra, which we believe to be the main source of inaccuracy in all previous works. The only published explanation for this phenomenon, the existence of a colorless form of the monomer, is refuted here. Instead, a new notion has been introduced; the resonance virtual equilibrium hypothesis.According to this hypothesis the temperature-dependent absorption behavior of the monomer is provoked by the change in its electron charge distribution with the variation in the temperaturedependent dielectric constant of water. The monomer charge distribution stands between those of the virtual resonance forms, being the absorption spectrum of the monomer a composition of the theoretical spectra for the virtual mesomers, whose proportion is established by a temperature-dependent equilibrium constant. The application of this hypothesis allowed the virtual equilibrium constants and spectra for the mesomers to be evaluated with remarkable accuracy.

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“…Interactions of various solutes in mixed solvents have been reported in the literature [23][24][25]. The behavior of solutes in mixed solvents is more complex than in pure solvents due to preferential solvation which occurs when the solute has a selective environment of one solvent than the other in a mixture.…”

Section: Spectra In Binary Solvent Mixturesmentioning

confidence: 98%

Effect of various solvents on the absorption spectra of dithizone and DFT calculations

Rauf

Hisaindee

Graham

et al. 2015

Journal of Molecular Liquids

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Study between solvatochromism and steady-state and time-resolved fluorescence measurements of the Methylene blue in binary mixtures

Cited by 23 publications

References 54 publications

Deep Learning Optical Spectroscopy Based on Experimental Database: Potential Applications to Molecular Design

Deep Learning Optical Spectroscopy Based on Experimental Database: Potential Applications to Molecular Design

Visible light spectroscopic analysis of Methylene Blue in water; the resonance virtual equilibrium hypothesis

Effect of various solvents on the absorption spectra of dithizone and DFT calculations

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