A new inorganic-organic hybrid framework microporous material Cd 3(BDC) 0.5(BTC) 2·(DMF)(H 2O)·3DMF·H 3O·H 2O, in which two kinds of carboxylate ligands coordinate with cadmium ions synchronously, ...A new inorganic-organic hybrid framework microporous material Cd 3(BDC) 0.5(BTC) 2·(DMF)(H 2O)·3DMF·H 3O·H 2O, in which two kinds of carboxylate ligands coordinate with cadmium ions synchronously, was obtained under a mild synthesis condition. The titled compound is crystallized in a monoclinic system, space group P2(1)/c with a=1.584 7(7) nm, b=1.426 7(6) nm, c=1.936 3(6) nm, β=113.186(7)°, V=4.024 6(3) nm 3, Z=4, D X=1.947 mg/m 3, M r=1 179.92, μ=1.662 mm -1, F(000)=2 344, R=0.074 8, wR=0.215 1. Three cadmium centers link with each other through BDC or BTC ligand to form a 3-D open framework.展开更多
Compound [Co 3(BTC)(HBTC)(H 2BTC)(C 2H 4O 2) 3]·3(DMF)·6(H 3O) was synthesized under mild conditions and its crystal structure was determined by using single crystal X-ray diffraction. The crystal structure ...Compound [Co 3(BTC)(HBTC)(H 2BTC)(C 2H 4O 2) 3]·3(DMF)·6(H 3O) was synthesized under mild conditions and its crystal structure was determined by using single crystal X-ray diffraction. The crystal structure was solved by direct method and refined by full-matrix least-square method. The crystal is monoclinic and belongs to space group Cc with a=2.645 3(5) nm, b= 1.670 4(3) nm, c=1\^821 6(4) nm, β=128.16(3) °, V=6.329(2) nm 3, Z=2 , D c=20.200 Mg/m 3, M r= 1 314.744, μ=10.274 mm -1, F(000) =38 226, GOF=0.99, R=0.094 1, ωR=0.257 3.展开更多
The title compound H2SiW12O40·(CH3)2NH was synthesized in mixed solvent of aqueous and acetonitrile, and its crystal structure had been determined using single crystal X ray diffraction. The crystal belongs to mo...The title compound H2SiW12O40·(CH3)2NH was synthesized in mixed solvent of aqueous and acetonitrile, and its crystal structure had been determined using single crystal X ray diffraction. The crystal belongs to monoclinic, space group C2/m, a=2.0654(4)nm, b=1.3306(3)nm, c=1.3194(3)nm, β=119.59(3)°, V=3.1531(11)nm3, Dc=3.606Mg·m-3, Z=2, R=0.0462, Rw=0.0836. The title compound comprises of a 2+ unit, a polyanion and a free (CH3)2NH molecule. The ESR spectrum of the title compound shows that charge transfer between organic groups and polyanion takes place under irradiation of the sunlight in solid state. The TG study of the title compound shows that it had four stages of the weight loss, and the increase of the decomposition temperature for the polyanion shows that the stability of the polyanion was enhanced due to the influence of Zn2+ ion. CCDC:175866.展开更多
A new cyano-bridged GadoliniumⅢ-IronⅢ complex {[Gd(DMF)3(DMSO)(H2O)3](250 78(3) nm, c=1.413 03(1) nm, 穋m-3, Z=2, Mr=756.72, F(000)=760, Ⅲ) and the approxi-mately oriented octahedrally sixfold-coordinated Fe(Ⅲ) ar...A new cyano-bridged GadoliniumⅢ-IronⅢ complex {[Gd(DMF)3(DMSO)(H2O)3](250 78(3) nm, c=1.413 03(1) nm, 穋m-3, Z=2, Mr=756.72, F(000)=760, Ⅲ) and the approxi-mately oriented octahedrally sixfold-coordinated Fe(Ⅲ) are linked by a cyano-bridge group to construct a dinuclear compound. The {[Gd(DMF)3(DMSO)(H2O)3](Ⅲ)-Fe(Ⅲ) interaction is antiferromagnetic. CCDC: 223430.展开更多
A novel coordination polymer [(C10H16N)2(Pb2I6)·2DMF·H2O]n (C10H16N=N-butyl-2-Methy-Pyridinium) was synthesized by the reaction of Pb(NO3)2 with C6H10NI at room temperature in DMF solvent and structurally ch...A novel coordination polymer [(C10H16N)2(Pb2I6)·2DMF·H2O]n (C10H16N=N-butyl-2-Methy-Pyridinium) was synthesized by the reaction of Pb(NO3)2 with C6H10NI at room temperature in DMF solvent and structurally characterized by means of X-ray single diffraction. The title compound crystallizes in triclinic system, space group P1 with a=1.123 7(2) nm, b=1.253 30(16) nm, c=0.808 00(12) nm, 穖-3, F(000)=738, chemical formula C26H48N4O3Pb2I6 and Mr=1 640.46, ombined by static attracting forces in the crystal. DMF and H2O locate between the organic and inorganic moiety. CCDC: 210812.展开更多
A new compound [Cu（AFO）2（N3）2]（DMF）（H2O）（AFO=4,5-diazafluorene-9-one）was synthesized.Its structure was determined by single X-ray diffraction.The crystal belongs to monoclinic system,space group C2/c.The cry...A new compound [Cu（AFO）2（N3）2]（DMF）（H2O）（AFO=4,5-diazafluorene-9-one）was synthesized.Its structure was determined by single X-ray diffraction.The crystal belongs to monoclinic system,space group C2/c.The crystallographic data,were determined a=1.2609（2）nm,b=0.8000（1）nm,c=2.6220（4）nm,β=109.964（6）°,V=2.4859（6）nm3,Z=4,F（000）=1236,Mr=603.07,Dc=1.611 Mg/m3,μ=0.937 nm-1,R1=0.0561,and wR2=0.1290.In the crystal Cu（II） atom is coordinated with four nitrogen from two AFO ligands and two nitrogen atoms from two azide ions to form an elonged-octahedron geometry.展开更多
A new bimetallic cyano-bridged complex, [NdFe(CN)6(DMF)4(H2O)3]H2O (DMF = N,N-dimethylformamide) 1, has been obtained by the reaction of hexacyanoferrate potassium with neodymium (Ⅲ) chloride in H2O/EtOH/DMF (volume ...A new bimetallic cyano-bridged complex, [NdFe(CN)6(DMF)4(H2O)3]H2O (DMF = N,N-dimethylformamide) 1, has been obtained by the reaction of hexacyanoferrate potassium with neodymium (Ⅲ) chloride in H2O/EtOH/DMF (volume ratio: 2:2:1), and its structure was determined by means of single-crystal X-ray diffraction. The compound crystallizes in space group P21/n of monoclinic system with cell parameters: a = 17.646(1), b = 8.9011(3), c = 19.945(1) ? b = 95.835(2)? V = 3116.6(3) ?, Z = 4, Dc = 1.536 g/cm3, Mr = 720.66, F(000) = 1456, m = 2.166 mm-1, R = 0.0386, wR = 0.1120 and S = 1.061. The central Nd (Ⅲ) ion is coordinated by seven oxygen atoms of four DMF molecules and three water molecules and one nitrogen atom of the bridging cyanide in a slightly distorted square-antiprism arrangement, and the Fe (Ⅲ) ion is in an almost octahedral environment coordinated to six cyano-ligands, of which one cyanide ligand bridges the Nd (Ⅲ) ion to form a bimetallic complex. Molecules of complexes in the crystal lattice are held together by hydrogen bonding, forming a three-dimensional framework.展开更多
Phase behavior of carbon dioxide/water binary mixtures plays an important role in various CO2-based industry processes. This work aims to screen a thermodynamic model out of a number of promising candidate models to c...Phase behavior of carbon dioxide/water binary mixtures plays an important role in various CO2-based industry processes. This work aims to screen a thermodynamic model out of a number of promising candidate models to capture the vapor–liquid equilibria, liquid–liquid equilibria, and phase densities of CO2/H2O mixtures. A comprehensive analysis reveals that Peng–Robinson equation of state (PR EOS) (Peng and Robinson 1976), Twu α function (Twu et al. 1991), Huron–Vidal mixing rule (Huron and Vidal 1979), and Abudour et al. (2013) volume translation model (Abudour et al. 2013) is the best model among the ones examined;it yields average absolute percentage errors of 5.49% and 2.90% in reproducing the experimental phase composition data and density data collected in the literature. After achieving the reliable modeling of phase compositions and densities, a new IFT correlation based on the aforementioned PR EOS model is proposed through a nonlinear regression of the measured IFT data collected from the literature over 278.15–477.59 K and 1.00–1200.96 bar. Although the newly proposed IFT correlation only slightly improves the prediction accuracy yielded by the refitted Chen and Yang (2019)’s correlation (Chen and Yang 2019), the proposed correlation avoids the inconsistent predictions present in Chen and Yang (2019)’s correlation and yields smooth IFT predictions.展开更多
The supercritical H2O/CO2 mixture is the working fluid to drive a turbine in a novel power generation system with coal gasified in supercritical water.This system is promising because of zero pollution emission in con...The supercritical H2O/CO2 mixture is the working fluid to drive a turbine in a novel power generation system with coal gasified in supercritical water.This system is promising because of zero pollution emission in contrast to the conventional coal-fired power plant.Heat transfer coefficients of the supercritical H2O/CO2 mixtures are important to design heat transfer devices in this system,which is similar to the role of heat transfer to supercritical water in conventional systems.However,heat transfer to supercritical mixtures has received less attention.Here,we show that the supercritical mixtures with H2O being one of the components,have similar convection heat transfer behavior to supercritical pure fluids for temperatures and pressures above the critical point of H2O.This phenomenon was demonstrated from two aspects.Firstly,the forced convection heat transfer coefficients of supercritical mixtures were numerically calculated using the simulation model for supercritical pure fluids and using the thermophysical properties(density,heat capacity,thermal conductivity and viscosity)of supercritical mixtures as input.The calculated results agree well with experimental data in the supercritical region.Secondly,the calculated results also agree well with the correlations for supercritical pure fluids.The mechanisms were investigated by molecular dynamics simulations on the diffusion of supercritical mixtures.These results lay the foundation for predicting convection heat transfer coefficients of supercritical mixtures and for designing heat transfer devices with supercritical mixtures as heat transfer fluids.展开更多
文摘A new inorganic-organic hybrid framework microporous material Cd 3(BDC) 0.5(BTC) 2·(DMF)(H 2O)·3DMF·H 3O·H 2O, in which two kinds of carboxylate ligands coordinate with cadmium ions synchronously, was obtained under a mild synthesis condition. The titled compound is crystallized in a monoclinic system, space group P2(1)/c with a=1.584 7(7) nm, b=1.426 7(6) nm, c=1.936 3(6) nm, β=113.186(7)°, V=4.024 6(3) nm 3, Z=4, D X=1.947 mg/m 3, M r=1 179.92, μ=1.662 mm -1, F(000)=2 344, R=0.074 8, wR=0.215 1. Three cadmium centers link with each other through BDC or BTC ligand to form a 3-D open framework.
文摘Compound [Co 3(BTC)(HBTC)(H 2BTC)(C 2H 4O 2) 3]·3(DMF)·6(H 3O) was synthesized under mild conditions and its crystal structure was determined by using single crystal X-ray diffraction. The crystal structure was solved by direct method and refined by full-matrix least-square method. The crystal is monoclinic and belongs to space group Cc with a=2.645 3(5) nm, b= 1.670 4(3) nm, c=1\^821 6(4) nm, β=128.16(3) °, V=6.329(2) nm 3, Z=2 , D c=20.200 Mg/m 3, M r= 1 314.744, μ=10.274 mm -1, F(000) =38 226, GOF=0.99, R=0.094 1, ωR=0.257 3.
文摘The title compound H2SiW12O40·(CH3)2NH was synthesized in mixed solvent of aqueous and acetonitrile, and its crystal structure had been determined using single crystal X ray diffraction. The crystal belongs to monoclinic, space group C2/m, a=2.0654(4)nm, b=1.3306(3)nm, c=1.3194(3)nm, β=119.59(3)°, V=3.1531(11)nm3, Dc=3.606Mg·m-3, Z=2, R=0.0462, Rw=0.0836. The title compound comprises of a 2+ unit, a polyanion and a free (CH3)2NH molecule. The ESR spectrum of the title compound shows that charge transfer between organic groups and polyanion takes place under irradiation of the sunlight in solid state. The TG study of the title compound shows that it had four stages of the weight loss, and the increase of the decomposition temperature for the polyanion shows that the stability of the polyanion was enhanced due to the influence of Zn2+ ion. CCDC:175866.
文摘A new cyano-bridged GadoliniumⅢ-IronⅢ complex {[Gd(DMF)3(DMSO)(H2O)3](250 78(3) nm, c=1.413 03(1) nm, 穋m-3, Z=2, Mr=756.72, F(000)=760, Ⅲ) and the approxi-mately oriented octahedrally sixfold-coordinated Fe(Ⅲ) are linked by a cyano-bridge group to construct a dinuclear compound. The {[Gd(DMF)3(DMSO)(H2O)3](Ⅲ)-Fe(Ⅲ) interaction is antiferromagnetic. CCDC: 223430.
文摘A novel coordination polymer [(C10H16N)2(Pb2I6)·2DMF·H2O]n (C10H16N=N-butyl-2-Methy-Pyridinium) was synthesized by the reaction of Pb(NO3)2 with C6H10NI at room temperature in DMF solvent and structurally characterized by means of X-ray single diffraction. The title compound crystallizes in triclinic system, space group P1 with a=1.123 7(2) nm, b=1.253 30(16) nm, c=0.808 00(12) nm, 穖-3, F(000)=738, chemical formula C26H48N4O3Pb2I6 and Mr=1 640.46, ombined by static attracting forces in the crystal. DMF and H2O locate between the organic and inorganic moiety. CCDC: 210812.
文摘A new compound [Cu（AFO）2（N3）2]（DMF）（H2O）（AFO=4,5-diazafluorene-9-one）was synthesized.Its structure was determined by single X-ray diffraction.The crystal belongs to monoclinic system,space group C2/c.The crystallographic data,were determined a=1.2609（2）nm,b=0.8000（1）nm,c=2.6220（4）nm,β=109.964（6）°,V=2.4859（6）nm3,Z=4,F（000）=1236,Mr=603.07,Dc=1.611 Mg/m3,μ=0.937 nm-1,R1=0.0561,and wR2=0.1290.In the crystal Cu（II） atom is coordinated with four nitrogen from two AFO ligands and two nitrogen atoms from two azide ions to form an elonged-octahedron geometry.
基金This work was supported by the National Natural Science Foundation of China (No. 20001007 20131020) Natural Science Foundation of the Chinese Academy of Sciences (KJCX2-H3) and Fujian province (2000F006)
文摘A new bimetallic cyano-bridged complex, [NdFe(CN)6(DMF)4(H2O)3]H2O (DMF = N,N-dimethylformamide) 1, has been obtained by the reaction of hexacyanoferrate potassium with neodymium (Ⅲ) chloride in H2O/EtOH/DMF (volume ratio: 2:2:1), and its structure was determined by means of single-crystal X-ray diffraction. The compound crystallizes in space group P21/n of monoclinic system with cell parameters: a = 17.646(1), b = 8.9011(3), c = 19.945(1) ? b = 95.835(2)? V = 3116.6(3) ?, Z = 4, Dc = 1.536 g/cm3, Mr = 720.66, F(000) = 1456, m = 2.166 mm-1, R = 0.0386, wR = 0.1120 and S = 1.061. The central Nd (Ⅲ) ion is coordinated by seven oxygen atoms of four DMF molecules and three water molecules and one nitrogen atom of the bridging cyanide in a slightly distorted square-antiprism arrangement, and the Fe (Ⅲ) ion is in an almost octahedral environment coordinated to six cyano-ligands, of which one cyanide ligand bridges the Nd (Ⅲ) ion to form a bimetallic complex. Molecules of complexes in the crystal lattice are held together by hydrogen bonding, forming a three-dimensional framework.
文摘Phase behavior of carbon dioxide/water binary mixtures plays an important role in various CO2-based industry processes. This work aims to screen a thermodynamic model out of a number of promising candidate models to capture the vapor–liquid equilibria, liquid–liquid equilibria, and phase densities of CO2/H2O mixtures. A comprehensive analysis reveals that Peng–Robinson equation of state (PR EOS) (Peng and Robinson 1976), Twu α function (Twu et al. 1991), Huron–Vidal mixing rule (Huron and Vidal 1979), and Abudour et al. (2013) volume translation model (Abudour et al. 2013) is the best model among the ones examined;it yields average absolute percentage errors of 5.49% and 2.90% in reproducing the experimental phase composition data and density data collected in the literature. After achieving the reliable modeling of phase compositions and densities, a new IFT correlation based on the aforementioned PR EOS model is proposed through a nonlinear regression of the measured IFT data collected from the literature over 278.15–477.59 K and 1.00–1200.96 bar. Although the newly proposed IFT correlation only slightly improves the prediction accuracy yielded by the refitted Chen and Yang (2019)’s correlation (Chen and Yang 2019), the proposed correlation avoids the inconsistent predictions present in Chen and Yang (2019)’s correlation and yields smooth IFT predictions.
基金supported by the National Key R&D Program of China(Grant No.2016YFB0600100)the Fundamental Research Funds for the Central Universities(Grant No.30919011403)。
文摘The supercritical H2O/CO2 mixture is the working fluid to drive a turbine in a novel power generation system with coal gasified in supercritical water.This system is promising because of zero pollution emission in contrast to the conventional coal-fired power plant.Heat transfer coefficients of the supercritical H2O/CO2 mixtures are important to design heat transfer devices in this system,which is similar to the role of heat transfer to supercritical water in conventional systems.However,heat transfer to supercritical mixtures has received less attention.Here,we show that the supercritical mixtures with H2O being one of the components,have similar convection heat transfer behavior to supercritical pure fluids for temperatures and pressures above the critical point of H2O.This phenomenon was demonstrated from two aspects.Firstly,the forced convection heat transfer coefficients of supercritical mixtures were numerically calculated using the simulation model for supercritical pure fluids and using the thermophysical properties(density,heat capacity,thermal conductivity and viscosity)of supercritical mixtures as input.The calculated results agree well with experimental data in the supercritical region.Secondly,the calculated results also agree well with the correlations for supercritical pure fluids.The mechanisms were investigated by molecular dynamics simulations on the diffusion of supercritical mixtures.These results lay the foundation for predicting convection heat transfer coefficients of supercritical mixtures and for designing heat transfer devices with supercritical mixtures as heat transfer fluids.
