Abstract
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.
Highlights
Ylids are chemical compounds having a molecule containing a negatively charged carbon atom directly bonded to a positively charged atom of nitrogen, phosphorus, sulfur, or another element [1,2]
An increase in the wavenumber of the visible band of the studied ylids (TTPY and TTNPY) is emphasized in Tables 1 and 2 when the water content increases in the binary solvent mixture water (1) + alcohol (2), both for the solvent achieved with ethanol and methanol
The same tendency has been observed in the binary solvent mixture solutions of the carbanion monosubstituted p-phenyl-triazol-1-ium ylids [23]
Summary
Ylids are chemical compounds having a molecule containing a negatively charged carbon atom (called carbanion) directly bonded to a positively charged atom of nitrogen, phosphorus, sulfur, or another element [1,2]. Two carbanion monosubstituted triazolium ylids [1,2], namely 4-tolyl-1,2,4-triazol-1ium phenacylid (TTPY) and 4-tolyl-1,2,4-triazol-1-ium-40 -nitro-phenacylid (TTNPY) are considered in this study as spectrally active molecules. These are dipolar and polarizable molecules with zwitterionic character, having opposite charges separated on one nitrogen of the triazolium cycle and on the negative, monosubstituted carbanion, respectively.
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