The synthesis and properties of a novel room-temperature ionic liquid hexaalkylguanidium salts 4 and 5 were reported. The reaction of 1,3-dimethyl-2-imidazolidinon with POCl 3 and n-BuNH 2 afforded to pentaalkyl-guani...The synthesis and properties of a novel room-temperature ionic liquid hexaalkylguanidium salts 4 and 5 were reported. The reaction of 1,3-dimethyl-2-imidazolidinon with POCl 3 and n-BuNH 2 afforded to pentaalkyl-guanidine(2), which reacted with CH 3I, generated hexaalkylguanidium(3). The hexaalkylguanidium salts 4 and 5 were synthesized by the reaction of hexaalkylguanidium(3) with KPF 6, AgBF 4 respectively. The results showed that both compounds 4 and 5 were room-temperature ionic liquids. The structures of these compounds were determined by 1H NMR, 13C NMR, IR and MS spectra data. Compounds 4 and 5 were found to have better solublities in organic solvents and better thermal stabilities.展开更多
Molecular dynamics method has been used to study NaCl-NaBr molten salt mixture, as one of the simplest examples of common cation molten salt systems. It has been found that some Cl- and Na+ ions in NaCl-NaBr mixture t...Molecular dynamics method has been used to study NaCl-NaBr molten salt mixture, as one of the simplest examples of common cation molten salt systems. It has been found that some Cl- and Na+ ions in NaCl-NaBr mixture tend to form denser ionic clusters, while the Br- ions distribute in the spaces between the Na Cl clusters. The number of ions with No ≤3 increases in the mixing process between NaCl and NaBr melts. The internal energy data of NaCl, NaBr and NaCl-NaBr (1:1) melts estimated by the molecular dynamics are in agreement with the "experimental data" estimated by Born-Haber cycle. These internal energy data indicate that the mixing process between NaCl and NaBr melts is slightly endothermic. This is chiefly due to the increase of the short-range repulsion energy between Na+ ions and halide anions.展开更多
文摘The synthesis and properties of a novel room-temperature ionic liquid hexaalkylguanidium salts 4 and 5 were reported. The reaction of 1,3-dimethyl-2-imidazolidinon with POCl 3 and n-BuNH 2 afforded to pentaalkyl-guanidine(2), which reacted with CH 3I, generated hexaalkylguanidium(3). The hexaalkylguanidium salts 4 and 5 were synthesized by the reaction of hexaalkylguanidium(3) with KPF 6, AgBF 4 respectively. The results showed that both compounds 4 and 5 were room-temperature ionic liquids. The structures of these compounds were determined by 1H NMR, 13C NMR, IR and MS spectra data. Compounds 4 and 5 were found to have better solublities in organic solvents and better thermal stabilities.
文摘Molecular dynamics method has been used to study NaCl-NaBr molten salt mixture, as one of the simplest examples of common cation molten salt systems. It has been found that some Cl- and Na+ ions in NaCl-NaBr mixture tend to form denser ionic clusters, while the Br- ions distribute in the spaces between the Na Cl clusters. The number of ions with No ≤3 increases in the mixing process between NaCl and NaBr melts. The internal energy data of NaCl, NaBr and NaCl-NaBr (1:1) melts estimated by the molecular dynamics are in agreement with the "experimental data" estimated by Born-Haber cycle. These internal energy data indicate that the mixing process between NaCl and NaBr melts is slightly endothermic. This is chiefly due to the increase of the short-range repulsion energy between Na+ ions and halide anions.
