Excited state dipole moment of two pyridazinium-p-nitro-phenacylids estimated from solvatochromic study

Ivan, L. M.; Dimitriu, Dan Gheorghe; Gritco-Todirascu, Antonina; Morosanu, Ana Cezarina; Dorohoi, Dana Ortansa; Cheptea, Corina

doi:10.1080/00387010.2019.1686397

Cited by 6 publications

(4 citation statements)

References 23 publications

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“…The results obtained in this study are sustained by another recent published articles regarding the solvatochromic behavior of cycloimmonium ylids [25,26]…”

Section: Resultssupporting

confidence: 81%

Spectral Study of Two Carbanion Mono-substituted 4�-phenyl-1,2,4-triazol-1-ium Phenacylids in Binary Protic Solvents

Oprea¹,

Puica²,

Gritco-Todirascu³

et al. 2020

Rev. Chim.

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The visible electronic absorption band of two 4�-phenyl-1,2,4-triazol-1-ium phenacylids was studied in two binary solvents: water (1) + ethanol (2) and water (1) + methanol (2) with variable content in water. The nature and the contribution of the intermolecular interactions to the spectral shifts in ternary solutions of the studied ylids were estimated based on the Kamlet Taft parameters (�*, a and a) previously measured by Buhvestov and all. The influence of the universal and specific interactions on the visible electronic band of the studied ylids depends on the water concentration in binary solvent. At small water concentrations in binary solvent, the hydrogen complexes of the type ylid-alcohol are predominant, while at high water concentrations, the complexes made by hydrogen bonds between water and ylid molecules prevail. The difference between the energies corresponding to molecular pairs of the types: ylid-water and ylid-alcohol was estimated based on the statistic cell model of the ternary solutions.

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“…The results obtained in this study are sustained by another recent published articles regarding the solvatochromic behavior of cycloimmonium ylids [25,26]…”

Section: Resultssupporting

confidence: 81%

Spectral Study of Two Carbanion Mono-substituted 4�-phenyl-1,2,4-triazol-1-ium Phenacylids in Binary Protic Solvents

Oprea¹,

Puica²,

Gritco-Todirascu³

et al. 2020

Rev. Chim.

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“…As relation (1) suggests, the sign plus of the correlation coefficients reflects a spectral shift to high wavenumbers (blue shift) in the electronic spectra. All coefficients are positive, showing a hypsochromic effect both of universal interactions (described by the π *, the polarity/polarizability parameter of the solvent) and of the specific interactions (described by the solvent parameters α and β ) [ 21 , 22 , 23 ]. This tendency has been observed in other binary hydroxylic solvent mixture solutions of some cycloimmonium ylids [ 22 , 38 ].…”

Section: Resultsmentioning

confidence: 99%

“…Some correlations [ 21 , 22 , 23 ] between the wavenumber in the maximum of the electronic absorption band and the solvent parameters, such as the hydrogen bond donor (HBD, noted by α ), hydrogen bond acceptor (HBA, noted by β ), and polarity/dipolarity number (

), known as KAT parameters, were established:

…”

Section: Calculations and Modelsmentioning

confidence: 99%

Solvatochromic Study of Two Carbanion Monosubstituted 4-Tolyl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures

et al. 2021

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Two 4-tolyl-1,2,4-triazol-1-ium methylids, namely 4-tolyl-1,2,4-triazol-1-ium-phenacylid and 4-tolyl-1,2,4-triazol-1-ium-4′-nitro-phenacylid, are studied from solvatochromic point of view in binary solvent mixtures of water with ethanol and water with methanol. The contributions (expressed in percent) of the universal and specific interactions are separated from the spectral shifts recorded in the visible range for each composition of the binary solvent mixture. The essential role of the orientation and induction interactions in the studied solutions was demonstrated. Based on the statistic cell model of the binary solvent mixture solutions, the difference between the formation energies of ylid-water and ylid-alcohol complexes is estimated. The composition of the ylid’s first solvation shell was also established using the model of the binary solvent mixture solutions. The results obtained from the statistical cell model were compared with those obtained by using the Suppan’s model, resulting a good agreement.

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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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Excited state dipole moment of two pyridazinium-p-nitro-phenacylids estimated from solvatochromic study

Cited by 6 publications

References 23 publications

Spectral Study of Two Carbanion Mono-substituted 4�-phenyl-1,2,4-triazol-1-ium Phenacylids in Binary Protic Solvents

Spectral Study of Two Carbanion Mono-substituted 4�-phenyl-1,2,4-triazol-1-ium Phenacylids in Binary Protic Solvents

Solvatochromic Study of Two Carbanion Monosubstituted 4-Tolyl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures

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

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