Novel diol functionalized dicationic ionic liquids: synthesis, characterization and DFT calculations on H-bonding influence on thermophysical properties

摘要: Two new dicationic ionic liquids (DILs) functionalized with diols on their linkages were synthesized. Elemental analysis, FT-IR, 1H and 13CNMR spectroscopies applied to identify the molecular structure of these compounds. Some thermophysical properties DILs, including density, thermal behavior heat capacity, investigated. To find effect hydroxyl groups H-bonding another DIL same anion linkage chain length but without a functionality was Density functional theory (DFT) used study adsorption cation strength in 2,2-bis(1-(1-methylimidazolium)methylpropane-1,3-diol dicyanamide). For this purpose, electronic structural binding energies (Eb), band gap values (Eg) partial densities state (PDOS) calculated. DFT calculations revealed both strong electrostatic interactions between dicyanamide DIL. Among more interesting findings for diol stability range generally is higher than DILs functionality. The decomposition temperature 1,3-bis(3-methylimidazolium-1-yl)propane 465.2 K, whereas dicyanamide) 2,2-bis(1-(1-vinylimidazolium)methylpropane-1,3-diol have Td 524.6 525.8 respectively. In addition, capacities corresponding