Terephthalic acid(PTA) is practically one of the main materials of polyester. Its corresponding solid-liquid equilibrium data will provide essential support for industry design and further theoretical studies. In this...Terephthalic acid(PTA) is practically one of the main materials of polyester. Its corresponding solid-liquid equilibrium data will provide essential support for industry design and further theoretical studies. In this work,solid-liquid equilibriums of terephthalic acid in four solvents, N,N-dimethylformamide, N,N-dimethylacetamide,dimethylsulphoxide and N-methyl-2-ketopyrrolidene, were determined in the temperature range from 293.15 K to 364.6 K by dynamic method. All these data were regressed by λh model, Wilson model and NRTL model, average absolute relative deviations of which are 1.25%, 15.02% and 7.22% respectively. It indicates that λh model is mostsuitable for description of the solid-liquid equilibrium containing PTA.展开更多
The title complex was obtained by reaction of hydrated neodymium(Ⅲ) nitrate with N,N-disalicyclideneethylenediamine in DMSO. The complex [Nd(C_6H_4OHCHNC_2H_4NCHC_6H_4OH)(NO_3)_3(CH_3SOCH_3)] crystallizes in monoclin...The title complex was obtained by reaction of hydrated neodymium(Ⅲ) nitrate with N,N-disalicyclideneethylenediamine in DMSO. The complex [Nd(C_6H_4OHCHNC_2H_4NCHC_6H_4OH)(NO_3)_3(CH_3SOCH_3)] crystallizes in monoclinic system, space group- P2_1/n, a=9.663(2), b=16.610(6),c=16.322(5),β=102.77(2)°,V=2555(3),M_r=676.71,Z=4,Dx=1.759 gcm-3. The coordination number of Nd(Ⅲ) is 9 with the geometry of a monocapped square antiprism.All of coordination atoms are oxygen atoms from three bidentate nitrate groups, two dischiff base molecules and one DMSO molecule.展开更多
Molecular interactions of a representative pyrrolidinium-based ionic liquid 1-butyl-l-methyl-pyrrolidinium bis（triflorosulfonyl）- imide （[BMPyrr][TFSI]） with dimethyl sulfoxide （DMSO） and acetonitrile （AN） hav...Molecular interactions of a representative pyrrolidinium-based ionic liquid 1-butyl-l-methyl-pyrrolidinium bis（triflorosulfonyl）- imide （[BMPyrr][TFSI]） with dimethyl sulfoxide （DMSO） and acetonitrile （AN） have been analyzed in this work. Attenuated total reflection Fourier transform infrared spectroscopy （ATR-FTIR） and density functional theory （DFT） calculations are used in the investigation, while excess infrared spectra and two-dimensional correlation spectroscopy are used to explore the data in detail. It has been found that the molecular solvents can interact with TFSI- （mainly with S=O and weakly with S-N-S group）. AN interacts feebly with BMPyrr＋ as compared with the strong interaction of DMSO. The strength of the interactions depends on the electron donating ability of the solvent. Upon mixing, hydrogen bonds regarding C-Hs in cation and S-N-S in anion are weakened, while that regarding S=O in anion is strengthened. Among the C-Hs which are connected directly with the N of the cation, Cl-H is the main interaction site for both DMSO and AN. This means that Cl-H is the most acidic hydrogen in pyrrolidinium cation.展开更多
基金Supported by China Petroleum & Chemical Corporation(No.200049).
文摘Terephthalic acid(PTA) is practically one of the main materials of polyester. Its corresponding solid-liquid equilibrium data will provide essential support for industry design and further theoretical studies. In this work,solid-liquid equilibriums of terephthalic acid in four solvents, N,N-dimethylformamide, N,N-dimethylacetamide,dimethylsulphoxide and N-methyl-2-ketopyrrolidene, were determined in the temperature range from 293.15 K to 364.6 K by dynamic method. All these data were regressed by λh model, Wilson model and NRTL model, average absolute relative deviations of which are 1.25%, 15.02% and 7.22% respectively. It indicates that λh model is mostsuitable for description of the solid-liquid equilibrium containing PTA.
文摘The title complex was obtained by reaction of hydrated neodymium(Ⅲ) nitrate with N,N-disalicyclideneethylenediamine in DMSO. The complex [Nd(C_6H_4OHCHNC_2H_4NCHC_6H_4OH)(NO_3)_3(CH_3SOCH_3)] crystallizes in monoclinic system, space group- P2_1/n, a=9.663(2), b=16.610(6),c=16.322(5),β=102.77(2)°,V=2555(3),M_r=676.71,Z=4,Dx=1.759 gcm-3. The coordination number of Nd(Ⅲ) is 9 with the geometry of a monocapped square antiprism.All of coordination atoms are oxygen atoms from three bidentate nitrate groups, two dischiff base molecules and one DMSO molecule.
基金supported by the National Natural Science Foundation of China (21133009, 21473099)
文摘Molecular interactions of a representative pyrrolidinium-based ionic liquid 1-butyl-l-methyl-pyrrolidinium bis（triflorosulfonyl）- imide （[BMPyrr][TFSI]） with dimethyl sulfoxide （DMSO） and acetonitrile （AN） have been analyzed in this work. Attenuated total reflection Fourier transform infrared spectroscopy （ATR-FTIR） and density functional theory （DFT） calculations are used in the investigation, while excess infrared spectra and two-dimensional correlation spectroscopy are used to explore the data in detail. It has been found that the molecular solvents can interact with TFSI- （mainly with S=O and weakly with S-N-S group）. AN interacts feebly with BMPyrr＋ as compared with the strong interaction of DMSO. The strength of the interactions depends on the electron donating ability of the solvent. Upon mixing, hydrogen bonds regarding C-Hs in cation and S-N-S in anion are weakened, while that regarding S=O in anion is strengthened. Among the C-Hs which are connected directly with the N of the cation, Cl-H is the main interaction site for both DMSO and AN. This means that Cl-H is the most acidic hydrogen in pyrrolidinium cation.
