Intermolecular interactions in ternary solutions of some 1,2,4-triazolium ylids studied by spectral means

Cloşca, Valentina; Melniciuc-Puica, Nicoleta; Dorohoi, Dana Ortansa; Benchea, Andreea Celia

doi:10.1117/12.2063764

Cited by 4 publications

(7 citation statements)

References 19 publications

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“…In the second step of our research, the statistic cell model previously developed [20,21] and applied to some spectrally active molecules [13,14,17] was used here to characterize the first solvation shell of ylid molecules and to estimate the potential energy of interactions in molecular pairs of the types: ylidwater and ylid-alcohol.…”

Section: Resultsmentioning

confidence: 99%

“…in relation(1) shows that in this binary solvent, the specific interactions in which the ylid molecules give protons for the hydroxyl molecules shift the visible electronic absorption band to smaller wavenumbers compared to the position of this band in aprotic solvents[13,14]. The formation of…”

mentioning

confidence: 85%

“…So, knowledge about their interactions with the liquids in which are solved are of a great importance. Previous studies give some conclusions regarding intermolecular interactions in 1,2,4-triazolium ylids in solutions [13][14][15] and also in other cycloimmonium ylid solutions [16,17], based on the visible electronic absorption band of these compounds which is very sensitive to the solvent nature. They emphasized the presence of the universal interactions in a-protic solvents and supplementary of the specific interactions in the protic solvents [16].…”

Section: Introductionmentioning

confidence: 99%

“…The spectral study in different solvents with various physical-chemical properties becomes very difficult due to the small solubility of triazolium ylids. Some researches regarding the ternary solutions of https://doi.org/10.37358/RC.20.9.8311 1,2,4 triazolium ylids in protic and aprotic solvents established correlations between the energies in molecular pairs of the types ylid-protic solvent and ylid-aprotic solvent molecules [13,14]. Now, in this study, one uses a binary solvent composed by water and one alcohol (ethanol, or methanol) in order to study the difference between the strength of the hydrogen bond made between the studied ylids and hydroxyl solvents and to characterize the composition of the first solvation shell formed around the complex realized by hydrogen bond.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Resultsmentioning

confidence: 99%

mentioning

confidence: 85%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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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“…1,2,4-Triazolium methylids belong to cycloimmonium class and are basic compounds. They show a visible electronic absorption band [ 13 , 14 , 15 , 16 , 17 ], relatively sensible to the solvent action. As it is known [ 13 , 14 ], triazolium ylids are a few soluble in most of the solvents.…”

Section: Introductionmentioning

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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Some Aryl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures. Computational and Spectral Study

et al. 2021

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Four carbanion monosubstituted p-aryl-1,2,4-triazol-1-ium methylids are subjected to a comparative study between their spectral and quantum-mechanical parameters in order to obtain more information about their structural features in hydroxyl solvents as water and ethanol and also on the nature of electronic absorption transitions from the visible range. The quantum mechanical analysis, made by the Spartan’14 program, established a series of molecular parameters of the studied ylids important for their reactivity and for intermolecular interactions with hydroxyl liquids. An extensive solvatochromic study of 1,2,4-triazol-1-ium ylids is impossible due to their limited solubility in liquids. Binary solvent mixtures of water and ethanol with known solvent parameters from the literature were used for this study. The electronic absorption spectra in binary solvents water and ethanol were used to establish the influence of intermolecular interactions on the spectral characteristics of the studied methylids and also on the composition of their first solvation shell in ternary solutions. The difference between the interaction energies in molecular pairs ylid–water and ylid–ethanol was determined based on the statistical cell model applied to the ternary solutions of the type of ylid + water + ethanol. The obtained values are very small due to the hydroxylic nature of the two solvents.

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Intermolecular interactions in ternary solutions of some 1,2,4-triazolium ylids studied by spectral means

Cited by 4 publications

References 19 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

Some Aryl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures. Computational and Spectral Study

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