Excited state dipole moment of the fluorescein molecule estimated from electronic absorption spectra

Morosanu, Ana Cezarina; Dimitriu, Dan Gheorghe; Dorohoi, Dana Ortansa

doi:10.1016/j.molstruc.2018.12.057

Cited by 10 publications

(8 citation statements)

References 64 publications

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“…where ∆f is the orientation polarizability, μ G and μ E are the fundamental dipole moments of the ground and excited states and Δμ is their difference, a is the Onsager cavity radius [19], and ε r and n are the dielectric constant and refractive index of the host (aqueous glycerol). It has been demonstrated that using the Lippert-Mataga equation to analyse the solvatochromic properties of a sample known to exhibit solute-solvent interactions could be problematic, such as in the recent study of fluorescein in different protic solvents [16]. This should not be an issue here since the physical properties, such as pH and temperature, that might affect the solvatochromism of glycerol are kept constant between measurements and only the glycerol concentration is adjusted.…”

Section: Effect Of Glycerol On the Fluorescein Absorption And Emission Transition Moment Dipolesmentioning

confidence: 99%

“…Nonetheless, there are additional specific influences of an aqueous glycerol solution on fluorophores that are usually overlooked [8][9][10][11][12]. For instance, references [13][14][15][16] are highly informative regarding fluorescein in various solvents, although they do not consider fluorescein dissolved in aqueous glycerol. This in itself strengthens the argument that many users of glycerol in optophotospectroscopic measurements understand glycerol to be an innocent media.…”

Section: Introductionmentioning

confidence: 99%

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Fluorophore spectroscopy in aqueous glycerol solution: the interactions of glycerol with the fluorophore

Feldman

Iron

Fixler

et al. 2021

Photochem Photobiol Sci

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A common perception exists that glycerol provides an inert-like environment modifying viscosity and index of refraction by its various concentrations in aqueous solution. Said perception is herein challenged by investigating the effects of the glycerol environment on the spectroscopic properties of fluorescein, as a representative fluorophore, using steady-state and time-resolved techniques and computational chemistry. Results strongly suggest that the fluorescence quantum yield, measured fluorescence lifetime (FLT), natural lifetime and calculated fluorescence lifetime are all highly sensitive to the presence of glycerol. Glycerol was found to impact both the ground and first excited states of fluorescein, quenching and modifying both absorption and emission spectra, affecting the fundamental electrical dipoles of the ground and first excited singlet states, and lowering FLT and quantum yield. Furthermore, the Stern-Volmer, Lippert-Mataga, Perrin and Strickler-Berg relations indicate that glycerol acts upon fluorescein in aqueous solution as a quencher and alters the fluorescein geometry. Predictions made by computational chemistry impressively correspond to experimental results, both indicating changes in the properties of fluorescein at around 35% v/v aqueous glycerol, a clear indication that glycerol is not an innocent medium. This study proposes the Strickler-Berg relation as a means of detecting non-negligible effects of a hosting medium on its host fluorophore. These new insights on the molecular structures, the interactions between glycerol and its host fluorophore, and the effects of one on the other may be essential for understanding fundamental phenomena in chemistry and related fields.

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Section: Effect Of Glycerol On the Fluorescein Absorption And Emission Transition Moment Dipolesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Fluorophore spectroscopy in aqueous glycerol solution: the interactions of glycerol with the fluorophore

Feldman

Iron

Fixler

et al. 2021

Photochem Photobiol Sci

View full text Add to dashboard Cite

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“…e HOMO-LUMO energy gap of LVF and NRF compounds, which indicates the chemical stability of the molecules in quantum chemistry, is calculated. A molecule with large HOMO-LUMO gaps is generally stable and unreactive, while ones with small gaps are generally reactive [46,47]. e HOMO-LUMO band gaps for LVF and NRF are 0.146, 0.157 and 0.151, 0.162 eV using DFT-B3LYP-6-31G and 3-21G, respectively.…”

Section: Quantum Chemical Calculation Figures 7(a)-7(c) Showmentioning

confidence: 99%

Estimating the Ground and Excited State Dipole Moments of Levofloxacin and Norfloxacin Drugs Using Solvatochromic Effects and Computational Work

Woldegiorges

Belay

Kebede

et al. 2021

Journal of Spectroscopy

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Levofloxacin (LVF) and norfloxacin (NRF) are a group of fluoroquinolone antibiotics, broad spectrum used to treat various infections caused by many bacterial species. The drugs contain functional groups which control the type and degree of interaction with different solvents. In this research, the ground and excited state dipole moments of LVF and NRF drugs were estimated using solvatochromic effects and computational work. The dipole moments were estimated from absorption and emission spectra in polar and nonpolar solvents using Bakhshiev’s, Kawski–Chamma–Viallet, Lippert–Mataga, and Reichardt models. The results indicated the emission spectra are more strongly affected by solvent polarity than the absorption spectra. The calculated excited state dipole moment is larger than that of the ground state, indicating that the probe compounds are significantly more polarized in the excited state than in the ground state. From computational work, the HOMO-LUMO energy band gap, the dipole moments, electron charge density distribution, and oscillator strength were determined using the semiempirical MP6 method, DFT-B3LYP-6-31G, and DFT-B3LYP-3-21G employing Gaussian 09 software. In general, larger dipole moments were obtained by computation rather than from experiments due to the absence of solvent effects.

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“…Fluorescein and its derivatives exhibit fluorescence due to a multi-ring π-conjugated aromatic xanthene structure [66]. The absorption maximum of the dye is in the region of 488-495 nm and, thus, can be effectively excited by the argon 488 nm laser.…”

Section: Fluorescent Label Conjugated Antibodiesmentioning

confidence: 99%

Detection of Rare Objects by Flow Cytometry: Imaging, Cell Sorting, and Deep Learning Approaches

Voronin

Kozlova

Verkhovskii

et al. 2020

IJMS

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Flow cytometry nowadays is among the main working instruments in modern biology paving the way for clinics to provide early, quick, and reliable diagnostics of many blood-related diseases. The major problem for clinical applications is the detection of rare pathogenic objects in patient blood. These objects can be circulating tumor cells, very rare during the early stages of cancer development, various microorganisms and parasites in the blood during acute blood infections. All of these rare diagnostic objects can be detected and identified very rapidly to save a patient’s life. This review outlines the main techniques of visualization of rare objects in the blood flow, methods for extraction of such objects from the blood flow for further investigations and new approaches to identify the objects automatically with the modern deep learning methods.

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Excited state dipole moment of the fluorescein molecule estimated from electronic absorption spectra

Cited by 10 publications

References 64 publications

Fluorophore spectroscopy in aqueous glycerol solution: the interactions of glycerol with the fluorophore

Fluorophore spectroscopy in aqueous glycerol solution: the interactions of glycerol with the fluorophore

Estimating the Ground and Excited State Dipole Moments of Levofloxacin and Norfloxacin Drugs Using Solvatochromic Effects and Computational Work

Detection of Rare Objects by Flow Cytometry: Imaging, Cell Sorting, and Deep Learning Approaches

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