An improved method for the preparation of pentafluoroethylating reagent pentafluoroethyl-substituted benzio- doxole （BIX-C2Fs） was described. Under mild conditions, BIX-C2F5 was able to react with β-ketoesters or a...An improved method for the preparation of pentafluoroethylating reagent pentafluoroethyl-substituted benzio- doxole （BIX-C2Fs） was described. Under mild conditions, BIX-C2F5 was able to react with β-ketoesters or aryl/ heteroaryl boronic acids to generate pentafluoroethylated compounds in good yields.展开更多
Tris(pentafluoroethyl)trifluorophosphate ([FEP])-based ionic liquids have been widely applied in many fields. For better understanding the properties of [FEP]-based ionic liquids, the interactions between 1-hexyl-3-me...Tris(pentafluoroethyl)trifluorophosphate ([FEP])-based ionic liquids have been widely applied in many fields. For better understanding the properties of [FEP]-based ionic liquids, the interactions between 1-hexyl-3-methylimidazolium ([hmim])[FEP] and small molecules were investigated by molecular dynamics simulations in this work. The small molecules are water, methanol and dimethyl ether. The united-atom (UA) force fields were proposed for methanol and dimethyl ether based on AMBER force field. The densities, enthalpies of vaporization, excess molar properties, and diffusion coefficients of the mixtures were calculated, as well as the microscopic structures characterized by radial distribution functions. Both of the results of the excess energies and microscopic properties show that the strongest interaction is between [hmim][FEP] and dimethyl ether, whereas the interaction between [hmim][FEP] and water is the weakest. Moreover, [hmim][FEP] is more hydrophobic than [hmim] hexafluorophosphate ([PF6]), and the three solutes are mainly distributed around [FEP] anion.展开更多
基金National Basic Research Program of China （No. 2012CB821600）, National Natural Science Foundation of China （Nos. 21372247, 21572258, 21421002） and SIOC.
文摘An improved method for the preparation of pentafluoroethylating reagent pentafluoroethyl-substituted benzio- doxole （BIX-C2Fs） was described. Under mild conditions, BIX-C2F5 was able to react with β-ketoesters or aryl/ heteroaryl boronic acids to generate pentafluoroethylated compounds in good yields.
基金supported by the National Natural Science Foundation of China (21106146, 20976004, 20903098 and 21073194)
文摘Tris(pentafluoroethyl)trifluorophosphate ([FEP])-based ionic liquids have been widely applied in many fields. For better understanding the properties of [FEP]-based ionic liquids, the interactions between 1-hexyl-3-methylimidazolium ([hmim])[FEP] and small molecules were investigated by molecular dynamics simulations in this work. The small molecules are water, methanol and dimethyl ether. The united-atom (UA) force fields were proposed for methanol and dimethyl ether based on AMBER force field. The densities, enthalpies of vaporization, excess molar properties, and diffusion coefficients of the mixtures were calculated, as well as the microscopic structures characterized by radial distribution functions. Both of the results of the excess energies and microscopic properties show that the strongest interaction is between [hmim][FEP] and dimethyl ether, whereas the interaction between [hmim][FEP] and water is the weakest. Moreover, [hmim][FEP] is more hydrophobic than [hmim] hexafluorophosphate ([PF6]), and the three solutes are mainly distributed around [FEP] anion.
基金Project supported by the National Natural Science Foundation of China(Nos.21625206,21632009,21572258,21572259,21421002)the Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDB20000000)~~
