Abstract
Effect of additive, 1-butyl-1-methyl pyrrolidinium tetrafluoroborate [BmPyrr+][BF4–] on the volumetric, acoustic and conductance properties of binary aqueous solution of benzylamine has been analyzed at equidistant temperature range using different techniques. Using density and speed of sound data, volumetric and acoustic parameters like apparent and partial molar volumes (Vφ and Vφ0), apparent and partial molar isentropic compressions (Kφ,S and K0φ,S), partial molar volume of transfer and partial molar isentropic compression of transfer (ΔVφ0 and ΔK0φ,S) have been calculated. Conductance parameters like molar conductance (Λm), limiting molar conductance (Λ°m) and activation energy are also calculated using conductance data. All these parameters were used to analyze various types of interactions present in the system. Furthermore, density functional theory (DFT) calculations were conducted for comprehensive understanding of structural variations of ion pairs affecting their physical properties. The hydrogen bond formation in the mixture components was examined by using IR spectrum. Both DFT and Hartee-Fock (HF) methods were used to analyze the results. In addition, the DFT/B3LYP-D3 calculations were also carried out to gather data on the molecular geometry, interactions and other molecular characteristics of the ionic liquid under study.
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