Solvatochromic study of pyridinium-acetyl-benzoyl methylid (PABM) in ternary protic solutions

Dulcescu-Oprea, Mihaela Maria; Morosanu, Ana Cezarina; Dimitriu, Dan Gheorghe; Gritco-Todirascu, Antonina; Dorohoi, Dana Ortansa; Cheptea, Corina

doi:10.1016/j.molstruc.2020.129539

Cited by 4 publications

(4 citation statements)

References 12 publications

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“…The values from Table 6 show weak differences between the formation energies of hydrogen bonds between TTPY/TTNPY and the hydroxylic components of the solution [ 11 , 17 , 25 ]. Similar results (of the same order of magnitude) were obtained for the binary hydroxylic solvent mixtures water + ethanol and water + methanol and different probes in previous studies [ 15 , 17 , 22 , 38 ].…”

Section: Resultssupporting

confidence: 89%

“…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: Resultssupporting

confidence: 67%

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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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Section: Resultssupporting

confidence: 89%

Section: Resultssupporting

confidence: 67%

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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“…In the ground electronic state (HOMO), the studied methylids are characterized by a high electronic charge on the carbanion, while in their excited electronic state (LUMO), the non-bonded electrons are shifted towards the heterocycle. So, the electric dipole moment of the considered molecules decreases [6,7,23,24] in the process of the visible photon absorption. This results in the solvation energy of the studied methylids being higher in the ground electronic state compared with the first excited-state solvation energy.…”

Section: Computational Resultsmentioning

confidence: 93%

“…In order to illustrate the importance of solvents' empirical scales in characterizing the nature and strength of molecular interactions and in estimating the excited-state dipole moment of the solute molecules, we have chosen four cycloimmonium ylids: two with common heterocycle and two pairs with common carbanions. These molecules were previously studied separately from a spectral point of view in binary and ternary solutions [5][6][7][8][22][23][24]. The chosen cycloimmonium molecules show electronic absorption bands in the UV range of the π − π * type and a visible band of the n−π * type [3].…”

Section: Introductionmentioning

confidence: 99%

Solvatochromic and Computational Study of Some Cycloimmonium Ylids

Babusca,

Vleoanga,

Dorohoi

2024

Liquids

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This article contains a comparative spectral analysis corroborated with the quantum mechanical computations of four cycloimmonium ylids. The spectral shift of the visible electronic absorption band of the studied molecules in 20 solvents with different empirical parameters is expressed by linear multi-parametric dependences that emphasize the intramolecular charge transfer (ICT) process. The nature of molecular interactions and their contribution to the spectral shift of the visible ICT band of solutes are also established in this manuscript. The results of the statistical analysis are used to estimate the cycloimmonium ylids’ excited dipole moment by the variational method, using the hypothesis of McRae. The importance of the structure of both the heterocycle and carbanion substituents to the stability and reactivity of the studied cycloimmonium ylids is underlined by the quantum mechanical computations of the molecular descriptors.

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Complex formation and microheterogeneity in water–alcohol binary mixtures investigated by solvatochromic study

Pavel

Ambrosi

Dimitriu

et al. 2023

Eur. Phys. J. Spec. Top.

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Solvatochromic study of pyridinium-acetyl-benzoyl methylid (PABM) in ternary protic solutions

Cited by 4 publications

References 12 publications

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

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

Solvatochromic and Computational Study of Some Cycloimmonium Ylids

Complex formation and microheterogeneity in water–alcohol binary mixtures investigated by solvatochromic study

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