A new CuII complex with a diazamesocyclic ligand based on 1,4-diazacycloheptane (DACH) and functionalized with two additional quinoline donor groups, namely N,N-bis(quinolin-8- ylmethyl)-1,4-diazacycloheptane L, has b...A new CuII complex with a diazamesocyclic ligand based on 1,4-diazacycloheptane (DACH) and functionalized with two additional quinoline donor groups, namely N,N-bis(quinolin-8- ylmethyl)-1,4-diazacycloheptane L, has been synthesized and characterized. X-ray diffraction analysis at room temperature indicates that the title complex [CuLCl](ClO4) 1 (C25H26Cl2N4O4Cu, Mr = 580.94) crystallizes in triclinic, space group P1 with a = 9.589(3), b = 10.857(4), c = 12.724(5) ? a = 98.168(7), b = 106.945(7), g = 101.248(7), V = 1214.6(8) 3, Z = 2, Dc = 1.588 g/cm3, F(000) = 598 and m(MoKa) = 1.161 mm-1. The final R = 0.0479 and wR = 0.0985 with 4267 independent reflections. In the mononuclear CuII complex, the CuII center is pentacoordinated to four nitrogen donors of the ligand and one axial chloride anion, taking a coordination sphere in the midst of the ideal square- pyramid and trigonal bipyramid.展开更多
The Grand Canonical Monte Carlo(GCMC) simulation method was used to investigate the adsorption properties of quinoline homologues(quinoline, 2-methyl quinoline, and 2,4-dimethyl quinoline) on the FAU zeolite. The adso...The Grand Canonical Monte Carlo(GCMC) simulation method was used to investigate the adsorption properties of quinoline homologues(quinoline, 2-methyl quinoline, and 2,4-dimethyl quinoline) on the FAU zeolite. The adsorption heat, adsorption isotherms, and adsorption sites of them were obtained. At the temperature ranging from 673.15 to 873.15 K, the Henry constant of quinoline homologues calculated on the FAU zeolite was applied to simulate their adsorption heat. And its value was more in accordance with the related data reported in the literature. The results showed that their isosteric heat decreased in the following order: 2,4-dimethyl quinoline(118.63 kJ/mol) > 2-methyl quinoline(110.45 kJ/mol) > quinoline(98 kJ/mol), and complied with the order of their adsorbate basicity. The competitive adsorption of three components of quinoline homologues on the FAU zeolite was calculated numerically at a temperature of 773.15 K and a pressure range of 0.1—100 MPa under the Universal force field. Their adsorption capacity decreased in the following order: quinoline > 2-methyl quinoline > 2,4-dimethyl quinoline. The smaller the molecule size of the adsorbate, the greater the saturated adsorption capacity would be. It was found that the quinoline homologues could be adsorbed in the main channels of 12- membered-ring framework of the zeolite. Simultaneously, the influence of silica/alumina ratio on the adsorption property of quinoline homologues in FAU zeolite was studied. The smaller the silica/alumina ratio, the greater the isosteric heat and adsorption capacity would be.展开更多
基金This work was financially supported by NNSFC (No. 29971019)
文摘A new CuII complex with a diazamesocyclic ligand based on 1,4-diazacycloheptane (DACH) and functionalized with two additional quinoline donor groups, namely N,N-bis(quinolin-8- ylmethyl)-1,4-diazacycloheptane L, has been synthesized and characterized. X-ray diffraction analysis at room temperature indicates that the title complex [CuLCl](ClO4) 1 (C25H26Cl2N4O4Cu, Mr = 580.94) crystallizes in triclinic, space group P1 with a = 9.589(3), b = 10.857(4), c = 12.724(5) ? a = 98.168(7), b = 106.945(7), g = 101.248(7), V = 1214.6(8) 3, Z = 2, Dc = 1.588 g/cm3, F(000) = 598 and m(MoKa) = 1.161 mm-1. The final R = 0.0479 and wR = 0.0985 with 4267 independent reflections. In the mononuclear CuII complex, the CuII center is pentacoordinated to four nitrogen donors of the ligand and one axial chloride anion, taking a coordination sphere in the midst of the ideal square- pyramid and trigonal bipyramid.
文摘The Grand Canonical Monte Carlo(GCMC) simulation method was used to investigate the adsorption properties of quinoline homologues(quinoline, 2-methyl quinoline, and 2,4-dimethyl quinoline) on the FAU zeolite. The adsorption heat, adsorption isotherms, and adsorption sites of them were obtained. At the temperature ranging from 673.15 to 873.15 K, the Henry constant of quinoline homologues calculated on the FAU zeolite was applied to simulate their adsorption heat. And its value was more in accordance with the related data reported in the literature. The results showed that their isosteric heat decreased in the following order: 2,4-dimethyl quinoline(118.63 kJ/mol) > 2-methyl quinoline(110.45 kJ/mol) > quinoline(98 kJ/mol), and complied with the order of their adsorbate basicity. The competitive adsorption of three components of quinoline homologues on the FAU zeolite was calculated numerically at a temperature of 773.15 K and a pressure range of 0.1—100 MPa under the Universal force field. Their adsorption capacity decreased in the following order: quinoline > 2-methyl quinoline > 2,4-dimethyl quinoline. The smaller the molecule size of the adsorbate, the greater the saturated adsorption capacity would be. It was found that the quinoline homologues could be adsorbed in the main channels of 12- membered-ring framework of the zeolite. Simultaneously, the influence of silica/alumina ratio on the adsorption property of quinoline homologues in FAU zeolite was studied. The smaller the silica/alumina ratio, the greater the isosteric heat and adsorption capacity would be.
