Excess properties, computational chemistry and spectroscopic analyses of 1,2-propanediamine + n-propanol/isopropanol binary mixtures

Abstract

To understand excess properties and intermolecular interactions of 1,2-propanediamine and n-propanol/isopropanol binary mixtures, their density and viscosity were systemically measured at T = (298.15–318.15) K under atmospheric pressure (1005 hectopascals in Tianjin, China), and their excess molar volume (VmE), viscosity deviation (Δη) and excess viscous activation free energy (ΔG*E) were also calculated. From the results of VmE, it can be inferred that two n-propanol/isopropanol molecules and one 1,2-propanediamine molecule have the strongest binding capacity and form the most stable intermolecular hydrogen bonds. The experimental density and kinematic viscosity were correlated and predicted by several semi-empirical models, among which the Jouyban-Acree model had a better fit for the density and the McAllister four-body equation had a better fit for the kinematic viscosity, and the calculated results of VmE, Δη and ΔG*E were analyzed using the R-K equation. Meanwhile, the apparent molar volume, partial molar volume, thermal expansion coefficient and viscous activation parameters of 1,2-propanediamine and n-propanol/isopropanol solutions were calculated and analyzed. After that, the existence of intermolecular hydrogen bonds (IHBs) between 1,2-propanediamine and n-propanol/isopropanol binary mixtures was demonstrated on the basis of computational chemistry. And then, the IHBs between 1,2-propanediamine and n-propanol/isopropanol binary mixtures with the form of –OH···NH2– were further confirmed based on Raman, ultraviolet (UV), fluorescence (FLS) and nuclear magnetic resonance (1H NMR) spectral technologies.