The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-（2-methoxyphenyl）-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by densit...The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-（2-methoxyphenyl）-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by density functional theory. The geometries of the reactants, transition states, intermediates and products were optimized at the PW91/DNP level. Vibration analysis was carried out to confirm the transition state structure. Reaction pathways were investigated in this study. The result indicates that the reaction Re→ TSB1→IMB1→ TSB2→ IMB2→TSB3→IMB3→TSB4→IMB4→TSB5→IMB5→TSB6→IMB6→TSB7→IMB7→ TSB8→IMB8→TSB9→IMB9→P2 is the main pathway, the activation energy of which is the lowest. The dominant product predicted theoretically is in agreement with the experiment results.展开更多
The investigation of complexation of uranium with biological active ligands is vital for understanding uranium speciation in biosystems. A number of studies have been undertaken for investigating the complexation of u...The investigation of complexation of uranium with biological active ligands is vital for understanding uranium speciation in biosystems. A number of studies have been undertaken for investigating the complexation of uranium in its (VI) oxidation states but similar investigations pertaining to the interaction of uranium, in lower oxidation states, with biological ligands is scarce. The aim of the work is to bridge this gap and studies have been carried out to determine the coordination pattern of pyridine-3-carboxylic acid with uranium(IV). Semi-micro analysis, spectro-analytical techniques, magnetic susceptibility and cyclic voltammetry have been employed for the characterization of the synthesized complex.展开更多
The synthesis of the bis-isoxazolyl-1,2,5,6-tetrahydro pyridine-3-carboxylates is achieved in high yield without the production of toxic waste products by using room temperature ionic liquid (RTILs) triethyl ammonium ...The synthesis of the bis-isoxazolyl-1,2,5,6-tetrahydro pyridine-3-carboxylates is achieved in high yield without the production of toxic waste products by using room temperature ionic liquid (RTILs) triethyl ammonium acetate (TEAA). The RTIL TEAA played the dual role of efficient green solvent as well as recyclable catalyst.展开更多
In the presence of diethyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate（DHP） and a catalytic amount of potassium iodide,severalα-halo ketones were easily reduced to the corresponding ketones in acetone media....In the presence of diethyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate（DHP） and a catalytic amount of potassium iodide,severalα-halo ketones were easily reduced to the corresponding ketones in acetone media.The procedure presented here showed several merits such as short reaction time,practical experimental and isolated procedure,and excellent yields of products.展开更多
A new Zn（Ⅱ） complex [Zn（Phen）2（C（12）H6O4N2）（H2O）]·3H2O with 2,2-bipyridine-3,3-dicarboxylic acid and 1,10-phenanthroline（Phen） as ligands was synthesized, and the crystal data are as follows： monocl...A new Zn（Ⅱ） complex [Zn（Phen）2（C（12）H6O4N2）（H2O）]·3H2O with 2,2-bipyridine-3,3-dicarboxylic acid and 1,10-phenanthroline（Phen） as ligands was synthesized, and the crystal data are as follows： monoclinic, space group P2（1/n）, a=12.5581（11）, b=17.3382（17）, c=15.6687（14） , β=110.579（2）o, Mr=731.02, V=3193.9（5） 3, Dc=1.520 g/cm3, Z=4, μ（Mo Kα）=0.833 mm（-1）, F（000）=1508, the final R=0.0431 and w R=0.0936. In the title complex, the central Zn（Ⅱ） ion is located in a distorted octahedral coordination environment. The electrochemical and fluorescent properties were studied. The title complex possesses irreversible electron transfer in the electrode reaction, and it has a strong emission peak in the range of 470505 nm, with the excitation wavelength being 488 nm.展开更多
The title complex [Zn（HPDB）2（H2O）2]n·2nDMSO·2nH2O（H2-PDB is pyridine-3, 4-dicarboxylic acid and DMSO the dimethyl sulphoxide） was synthesized under traditional solution condition. Its crystal （C18H28N...The title complex [Zn（HPDB）2（H2O）2]n·2nDMSO·2nH2O（H2-PDB is pyridine-3, 4-dicarboxylic acid and DMSO the dimethyl sulphoxide） was synthesized under traditional solution condition. Its crystal （C18H28N2O14S2Zn） belongs to monoclinic system, space group P21/c with a = 8.2791 （6）, b = 12.5495（10）, c = 13.6519（ 11 ）A°, β = 105.294（2）°, V = 1368.18（18）A°^3, Z = 2, Mr = 625.91, Dx = 1.514 g/cm^3,μ = 1.117 mm^-1, F（000） = 648, R = 0.0654 and wR = 0.1654 for 2414 observed reflections （I 〉 2σ（I））. It has a 2-D planar network, in which the Zn atom is six-coordinated and hydrogen bonds between carboxylate groups, DMSO and water molecules result in the final 3D structure.展开更多
A new metal-organic coordination polymer [Zn2（trz）2（mpda）（H2O）]n（1, trz = 1,2,4-triazole, H2 mpda = 2,6-dimethylpyridine-3,5-dicarboxylic acid） was synthesized and characterized by single-crystal X-ray analyse...A new metal-organic coordination polymer [Zn2（trz）2（mpda）（H2O）]n（1, trz = 1,2,4-triazole, H2 mpda = 2,6-dimethylpyridine-3,5-dicarboxylic acid） was synthesized and characterized by single-crystal X-ray analyses. The crystal is of monoclinic system, space group P21/n, a = 9.619（3）, b = 8.920（3）, c = 22.159（6）, β = 96.897（4）°, V = 1887.3（9）3, Z = 4, Mr = 478.04, D3 c = 1.682 Mg/m, F（000） = 960, the final R = 0.0264 and wR = 0.0870（I 2σ（I））. Compound 1 consists of {[Zn4（trz）4]4＋}n layers, which are further connected by mpda2- to complete a three-dimensional structure. The title compound exhibits luminescence at λmax = 415 nm upon excitation at 364 nm.展开更多
基金Project supported by the Scientific and Technological Research Program of Chongqing Municipal Education Commission(KJ1601215,KJ15012002)the Ministry of Education “Chunhui Plan”(Z2016177)
文摘The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-（2-methoxyphenyl）-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by density functional theory. The geometries of the reactants, transition states, intermediates and products were optimized at the PW91/DNP level. Vibration analysis was carried out to confirm the transition state structure. Reaction pathways were investigated in this study. The result indicates that the reaction Re→ TSB1→IMB1→ TSB2→ IMB2→TSB3→IMB3→TSB4→IMB4→TSB5→IMB5→TSB6→IMB6→TSB7→IMB7→ TSB8→IMB8→TSB9→IMB9→P2 is the main pathway, the activation energy of which is the lowest. The dominant product predicted theoretically is in agreement with the experiment results.
文摘The investigation of complexation of uranium with biological active ligands is vital for understanding uranium speciation in biosystems. A number of studies have been undertaken for investigating the complexation of uranium in its (VI) oxidation states but similar investigations pertaining to the interaction of uranium, in lower oxidation states, with biological ligands is scarce. The aim of the work is to bridge this gap and studies have been carried out to determine the coordination pattern of pyridine-3-carboxylic acid with uranium(IV). Semi-micro analysis, spectro-analytical techniques, magnetic susceptibility and cyclic voltammetry have been employed for the characterization of the synthesized complex.
文摘The synthesis of the bis-isoxazolyl-1,2,5,6-tetrahydro pyridine-3-carboxylates is achieved in high yield without the production of toxic waste products by using room temperature ionic liquid (RTILs) triethyl ammonium acetate (TEAA). The RTIL TEAA played the dual role of efficient green solvent as well as recyclable catalyst.
基金the Guangdong Natural Science Foundation(No.8151063201000016)the National Natural Science Foundation of China(No.20672046) for financial support
文摘In the presence of diethyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate（DHP） and a catalytic amount of potassium iodide,severalα-halo ketones were easily reduced to the corresponding ketones in acetone media.The procedure presented here showed several merits such as short reaction time,practical experimental and isolated procedure,and excellent yields of products.
基金Supported by the Open Fund Project of Key Laboratory of Functional Organometallic Materials of Hengyang Normal University(GN15K02)the Science Foundation of Hengyang Normal University(16D06)
文摘A new Zn（Ⅱ） complex [Zn（Phen）2（C（12）H6O4N2）（H2O）]·3H2O with 2,2-bipyridine-3,3-dicarboxylic acid and 1,10-phenanthroline（Phen） as ligands was synthesized, and the crystal data are as follows： monoclinic, space group P2（1/n）, a=12.5581（11）, b=17.3382（17）, c=15.6687（14） , β=110.579（2）o, Mr=731.02, V=3193.9（5） 3, Dc=1.520 g/cm3, Z=4, μ（Mo Kα）=0.833 mm（-1）, F（000）=1508, the final R=0.0431 and w R=0.0936. In the title complex, the central Zn（Ⅱ） ion is located in a distorted octahedral coordination environment. The electrochemical and fluorescent properties were studied. The title complex possesses irreversible electron transfer in the electrode reaction, and it has a strong emission peak in the range of 470505 nm, with the excitation wavelength being 488 nm.
基金This work was supported by the State Key Basic Research and Development Plan of China (001CB108906), the NNSF of China (No. 20173063) and NSF of Fujian Province (E0020001)
文摘The title complex [Zn（HPDB）2（H2O）2]n·2nDMSO·2nH2O（H2-PDB is pyridine-3, 4-dicarboxylic acid and DMSO the dimethyl sulphoxide） was synthesized under traditional solution condition. Its crystal （C18H28N2O14S2Zn） belongs to monoclinic system, space group P21/c with a = 8.2791 （6）, b = 12.5495（10）, c = 13.6519（ 11 ）A°, β = 105.294（2）°, V = 1368.18（18）A°^3, Z = 2, Mr = 625.91, Dx = 1.514 g/cm^3,μ = 1.117 mm^-1, F（000） = 648, R = 0.0654 and wR = 0.1654 for 2414 observed reflections （I 〉 2σ（I））. It has a 2-D planar network, in which the Zn atom is six-coordinated and hydrogen bonds between carboxylate groups, DMSO and water molecules result in the final 3D structure.
基金Supported by the Science and Technology Projects of Chongqing Municipal Education Commission(KJ120663,KJ100602,KJ120632,KJ130638)Chongqing Normal University Scientific Research Foundation Project(2011XLS30)Program for Innovation Team Building at Institutions of Higher Education in Chongqing(KJTD201309)
文摘A new metal-organic coordination polymer [Zn2（trz）2（mpda）（H2O）]n（1, trz = 1,2,4-triazole, H2 mpda = 2,6-dimethylpyridine-3,5-dicarboxylic acid） was synthesized and characterized by single-crystal X-ray analyses. The crystal is of monoclinic system, space group P21/n, a = 9.619（3）, b = 8.920（3）, c = 22.159（6）, β = 96.897（4）°, V = 1887.3（9）3, Z = 4, Mr = 478.04, D3 c = 1.682 Mg/m, F（000） = 960, the final R = 0.0264 and wR = 0.0870（I 2σ（I））. Compound 1 consists of {[Zn4（trz）4]4＋}n layers, which are further connected by mpda2- to complete a three-dimensional structure. The title compound exhibits luminescence at λmax = 415 nm upon excitation at 364 nm.
