Abstract
The density (ρ) and ultrasonic velocity (u) measurements were performed for nicotinamide (Vitamin B3) in a water medium with various concentrations (0.101 to 1.111) mol·kg−1 in the temperatures range of 298.15 K to 323.15 K. Experimental data is used to estimate volumetric parameters such as apparent molar volume (VΦ), partial molar volume (V∅o), thermoacoustic parameters like adiabatic compressibility (β), acoustic impedance (Z), intermolecular free length (Lf), ultrasonic attenuation (αf2), relative association (RA), relaxation time (τ), and internal pressure (πi). In addition, thermodynamic parameters such as Gibbs free energy (ΔG), Enthalpy (ΔH), and Entropy (ΔS) are also evaluated to interpret the molecular interaction in the medium. The single-point energy calculation is also determined in a gaseous state and an aqueous medium using the IEFPCM model at HF, DFT/B3LYP, and MP2 methods using 6-311G ++(d,p) basis set to estimate the strength of the hydrogen bond. The results are interpreted in terms of structure-making or structure-breaking effects of drug molecules in the mixtures.
Published Version
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