Impact of physicochemical properties on stabilities of aqueous solutions of potassium 1-fluorobenzoyltrifluoroborate salt

IRAMAIN, MAXIMILIANO A.; CATALDO, PABLO G.; BONGIORNO, PATRICIO LEYTON; BRANDÁN, SILVIA ANTONIA

JOURNAL OF MOLECULAR LIQUIDS

ELSEVIER SCIENCE BV

Año: 2024 vol. 412

0167-7322

Physicochemical properties of aqueous solutions of potassium 4-fluorobenzoyl-trifluoroborate salt have beenstudied to know the effect of concentrations and time on its stabilities because these properties are essential topredict and control chemical reactions and, to develop new substances with innovative applications. Here, pH,refractive index, density, conductivity and molar refractivity have been evaluated during 92 days and, the Ka andpKa for all solutions have been calculated. Salt concentrations and time show effects on the densities, pH andconductivities of the solutions while the refractive indexes and molar refractivity remain practically constantduring the time studied. The infrared, Raman and UV?vis spectra of acid in gas phase and aqueous solution havebeen predicted by using hybrid B3LYP/6-311++G** calculations. Intra-molecular halogen O?H?F interactionspredicted for the acid in both media probably explain the decreasing observed in the conductivity values. Fullvibrational assignments of acid and its scaled force constants in both media are reported. The decreasingobserved in the f(νBF3) force constants of the three species in both media suggest that the trifluoroborate groupplays an important role in the properties of salt. The predicted UV spectrum of acid in aqueous solution comparedwith the experimental of salt suggest that the anion, acid and salt species are present in aqueous solution, asevidenced by the physicochemical properties. Hence, the presence of three species in solution justify the variationsobserved in the pH, density, conductivity, force constants and positions of IR and Raman bands related toOH and BF3 groups.