Thermophysical properties of 4-dimethylaminopyridine based ionic liquids

Abstract

In this study, a molecular simulation (Gaussian03) was used to analyze the chemical structure of 4-dimethylaminopyridine (DMAP) to investigate its use for the synthesis of ionic liquids (ILs). Based on DMAP, a series of new ILs was prepared and characterized by fourier transform infrared spectroscopy (FT-IR), 1H nuclear magnetic resonance (1H-NMR), thermogravimetric analysis (TGA), and differential scanning calorimeter (DSC). The density data of the studied ILs were measured from 328.15 K to 358.15 K, p = 0.101 MPa. It is shown that density decreases with an increase in the temperature and the alkyl chain length of cations. And density is also affected by the anion type. Furthermore, the volume of ions, NBO charges, and the interactions of anions and cations were calculated by Gaussian03 to explain the obtained density results. The second-order polynomial equation was adopted to correlate the relationship of density and temperature. Then, an isobaric thermal expansion coefficient, molecular volume, and lattice potential energy were obtained from the density data. Viscosity was determined from 323.15 K to 368.15 K, p = 0.101 MPa. It is determined that the viscosity of ILs decreases with an increase in the temperature but increases with an increase in the alkyl chain length of cations. The temperature dependence of viscosity was described by the Vogel-Fulcher-Tamman (VFT) model, and the activation energy of viscous flow (Eη) was obtained. Furthermore, the decomposition temperature (Td), glass transition temperature (Tg), and melting temperature (Tm) of ILs were obtained from the results of TGA and DSC.