Aromatic bond including metallic atom (Ni) is investigated by EHMO calculation.The NMR spectra and the mechanism for hydrolysis are discussed on the ground of results of computation.
A new complex, [Ni（acac）2（NITQ）2]-2CH2C12 1 （acac = acetylacetone, NITQ = 2-（2＂-quinoxalinyl）-4,4,5,5-tetramethylimidazoline-l-oxyl-3-oxide）, was synthesized and charac- terized by elemental analysis, IR spec...A new complex, [Ni（acac）2（NITQ）2]-2CH2C12 1 （acac = acetylacetone, NITQ = 2-（2＂-quinoxalinyl）-4,4,5,5-tetramethylimidazoline-l-oxyl-3-oxide）, was synthesized and charac- terized by elemental analysis, IR spectroscopy, UV-Vis absorption spectrum, and single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 9.6970（19）, b = 20.410（4）, c = 12.166（2） A, β = 93.89（3）°, Mr = 997.43, V= 2402.3（8） A3, Z = 2, Dc = 1.379 g/cm3, F（000） = 1040,μ = 0.684 mm-1, the final R = 0.0423 and wR = 0.1197 for 2884 observed reflections （1 〉 2σ（I））. Compound 1 is found to assume a mononuclear structure, which is further linked into a three-dimensional （3D） supramolecular network by hydrogen-bonding, C1...O weak contact and π...π stacking interactions. Moreover, the luminescent properties of the ligand and compound 1 were further investigated in detail.展开更多
Three new cobalt（II） coordination compounds, [Co（3,3＇-Hbpt）2（H2pm）（H20）2]＇2H20 （1）, [Co（4,4＇-Hbpt）（pm）0.5（H20）]＇3H20 （2） and [Co（3,4＇-Hbpt）（pm）0.5（H20）3]＇2H20 （3） （3,3＇-Hbpt = 3,5-bis...Three new cobalt（II） coordination compounds, [Co（3,3＇-Hbpt）2（H2pm）（H20）2]＇2H20 （1）, [Co（4,4＇-Hbpt）（pm）0.5（H20）]＇3H20 （2） and [Co（3,4＇-Hbpt）（pm）0.5（H20）3]＇2H20 （3） （3,3＇-Hbpt = 3,5-bis（3-pyridyl）-lH-1,2,4-triazole; 4,4＇-bpt = 3,5-bis（4-pyridyl）- 1H-1,2,4-triazole, 3,4＇-Hbpt = 3-（3-pyridyl）-5-（4＇-pyridyl）-lH-1,2,4-triazole and Hapm = pyromellitic acid） have been synthe- sized by hydrothermal reactions. Single-crystal X-ray diffraction reveals that compound 1 has a one-dimensional （1D） chain network, 2 exhibits a four-connected three-dimensional （3D） structure with 1D open channels encapsulated by water molecules, while 3 displays a regular two-dimensional （2D） architecture connected through 1D metal helical chains. In addition, the effi- cacy of compounds 1-3 as additives to promote the thermal decomposition of ammonium perchlorate （AP） is explored by dif- ferential scanning calorimetry （DSC）.展开更多
文摘Aromatic bond including metallic atom (Ni) is investigated by EHMO calculation.The NMR spectra and the mechanism for hydrolysis are discussed on the ground of results of computation.
基金Supported by the National Natural Science Foundation of China(No.21071006)the Natural Science Foundation of Henan Province(No.102102210457)the Natural Science Foundation of the Henan Higher Education Institutions of China(No.2010B150001)
文摘A new complex, [Ni（acac）2（NITQ）2]-2CH2C12 1 （acac = acetylacetone, NITQ = 2-（2＂-quinoxalinyl）-4,4,5,5-tetramethylimidazoline-l-oxyl-3-oxide）, was synthesized and charac- terized by elemental analysis, IR spectroscopy, UV-Vis absorption spectrum, and single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 9.6970（19）, b = 20.410（4）, c = 12.166（2） A, β = 93.89（3）°, Mr = 997.43, V= 2402.3（8） A3, Z = 2, Dc = 1.379 g/cm3, F（000） = 1040,μ = 0.684 mm-1, the final R = 0.0423 and wR = 0.1197 for 2884 observed reflections （1 〉 2σ（I））. Compound 1 is found to assume a mononuclear structure, which is further linked into a three-dimensional （3D） supramolecular network by hydrogen-bonding, C1...O weak contact and π...π stacking interactions. Moreover, the luminescent properties of the ligand and compound 1 were further investigated in detail.
基金supported by the National Natural Science Foundation of China(21073142,21173168and21127004)the Natural Science Foundation of Shaanxi Province(SJ08B09)the Natural Science Foundation of the Department of Education of Shaanxi Province(2010JK882,2010JQ2007and11JS110)
文摘Three new cobalt（II） coordination compounds, [Co（3,3＇-Hbpt）2（H2pm）（H20）2]＇2H20 （1）, [Co（4,4＇-Hbpt）（pm）0.5（H20）]＇3H20 （2） and [Co（3,4＇-Hbpt）（pm）0.5（H20）3]＇2H20 （3） （3,3＇-Hbpt = 3,5-bis（3-pyridyl）-lH-1,2,4-triazole; 4,4＇-bpt = 3,5-bis（4-pyridyl）- 1H-1,2,4-triazole, 3,4＇-Hbpt = 3-（3-pyridyl）-5-（4＇-pyridyl）-lH-1,2,4-triazole and Hapm = pyromellitic acid） have been synthe- sized by hydrothermal reactions. Single-crystal X-ray diffraction reveals that compound 1 has a one-dimensional （1D） chain network, 2 exhibits a four-connected three-dimensional （3D） structure with 1D open channels encapsulated by water molecules, while 3 displays a regular two-dimensional （2D） architecture connected through 1D metal helical chains. In addition, the effi- cacy of compounds 1-3 as additives to promote the thermal decomposition of ammonium perchlorate （AP） is explored by dif- ferential scanning calorimetry （DSC）.
