Molecular interactions in binary solutions of 4-aminophthalimide and 3-p-cumyl-pyridazinium-acetyl-benzoyl-methylid

Поп, Вікторія Василівна; Dorohoi, Dana Ortansa; Holban, Viorel

doi:10.1016/0584-8539(94)e0021-2

Cited by 22 publications

(10 citation statements)

References 3 publications

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“…As with the other cycloimmonium ylids [19][20][21], the 1,2,4-triazol-1-ium ylids were characterized by a zwitterionic covalent bond (ylid bond) between a positive charged nitrogen belonging to triazol-1-ium cycle and the carbanion N + -C − . The amphiphilic nature of the studied ylid was given by the opposite charges located near the component atoms of the ylid bond.…”

Section: Quantum Mechanical Resultsmentioning

confidence: 99%

“…The presence of p-nitro-phenacyl at the ylid carbanion decreases the charge separation of PTNPY compared with PTPY and increases the charge separation of TTNPY compared with TTPY. As with the other cycloimmonium ylids [19][20][21], the 1,2,4-triazol-1-ium ylids were characterized by a zwitterionic covalent bond (ylid bond) between a positive charged nitrogen belonging to triazol-1-ium cycle and the carbanion N + -C − . The amphiphilic nature of the studied ylid was given by the opposite charges located near the component atoms of the ylid bond.…”

Section: Quantum Mechanical Resultsmentioning

confidence: 99%

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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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Section: Quantum Mechanical Resultsmentioning

confidence: 99%

Section: Quantum Mechanical Resultsmentioning

confidence: 99%

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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“…This band is very sensitive to the carbanion substituents as well as to the heterocycle structure 5. ICT band is also strongly sensitive to the solvent nature 6–8.…”

Section: Introductionmentioning

confidence: 99%

Thermal dimerization kinetics of 3‐(p‐bromo‐phenyl)‐pyridazinium benzoyl methylid in solutions

Melnig

Humelnicu

Dorohoi

2008

Int J of Chemical Kinetics

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3-( p-Bromo-phenyl)-pyridazinium-benzoyl methylid (BPPBM) participates in solution at 3 + 3 dipolar thermal dimerization that can be spectrally monitored by the extinction in its visible intramolecular charge transfer (ICT) band. The attenuation of ICT band intensity shows the decrease of the BPPBM concentration with the increasing of dimer concentration. The complex kinetics of light-assisted dimerization process was studied taking into account that the thermodynamic equilibrium is reached after more than 24 h. On the basis of general order of reaction theory, we found that the dimerization reaction must be described as a multistep mechanism. The rate constants of the dimerization reactions in ethanol (k = 0.00897 s −1 ) and benzene (k = 0.00774 s −1 ) solutions were correlated with the BPPBM and dimer structural features established by using the HyperChem 5.02 simulation program package. A kinetic mechanism of 3 + 3 dipolar thermal dimerization for the studied ylid is proposed.

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“…The frequency modification in electronic absorption spectra, by passing the spectrally active molecules from gaseous phase to liquid solution, measures the difference between the solvation energies of the electronic levels responsible for the absorption band appearance (1)(2)(3).…”

Section: Introductionmentioning

confidence: 99%

Solvent Influence on the Electronic Absorption Spectra of Some Azoaromatic Compounds

Airinei

Rusu

Dorohoi

2001

Spectroscopy Letters

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Solvent-induced effects on the π -π * electronic absorption band frequencies of some azobenzene derivatives are described in terms of dipole-dielectric, solute-solvent, and hydrogen bonding interactions. A multiple linear regression equation for ν max was developed based on polarizability-polarity parameters and KamletTaft solvatochromic parameters. Although the polarizability is a major contributor to the interactions in solutions, parameters related to the solvent polarity, hydrogen bond acidity, and hydrogen bond basicity are also statistically significant in determining the spectral shifts.

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Molecular interactions in binary solutions of 4-aminophthalimide and 3-p-cumyl-pyridazinium-acetyl-benzoyl-methylid

Cited by 22 publications

References 3 publications

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

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

Thermal dimerization kinetics of 3‐(p‐bromo‐phenyl)‐pyridazinium benzoyl methylid in solutions

Solvent Influence on the Electronic Absorption Spectra of Some Azoaromatic Compounds

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