A nickel(II) complex Ni(DPBP-SAH)2·2CH3CH2OH, (DPBP-SAH=N-(1,3-diphenyl-4-benzylidene-5-pyrazolone)-salicylidene hydrazone), has been synthesized and characterized by elemental analyses, IR spectra and single cry...A nickel(II) complex Ni(DPBP-SAH)2·2CH3CH2OH, (DPBP-SAH=N-(1,3-diphenyl-4-benzylidene-5-pyrazolone)-salicylidene hydrazone), has been synthesized and characterized by elemental analyses, IR spectra and single crystal X-ray diffraction. It belongs to monoclinic, space group C2/c with a=2.737 9(4) nm, b=1.249 2(2) nm, c=1.760 8(2) nm, β=120.212(9)°, Mr=1 065.84, V=5.204(1) nm3, Z=4. The X-ray diffraction reveals that the nickel(II) ion in the title complex is in a slightly distorted octahedral arrangement of the ON donor atoms of two DPBP-SAH and two O-donor atoms in ethanol. CCDC: 249394.展开更多
The insertion reaction mechanism of CF2 with CH2O was investigated at the B3LYP/6-311G（d）//MP2/6-311G（d） level. The geometric conformations at each stationary point in reaction potential surface were fully optimiz...The insertion reaction mechanism of CF2 with CH2O was investigated at the B3LYP/6-311G（d）//MP2/6-311G（d） level. The geometric conformations at each stationary point in reaction potential surface were fully optimized and the transition states were verified by intrinsic reaction coordinate （IRC） and frequency analysis. The energies of all reactants were calculated with CCSD（T）/6-311G（d）//G2MP2 methods. Results indicated that the P1 reaction route with difuoroaldehyde as product is the dominant reaction pathway, which exhibits nucleophilic character. According to NBO analysis, the starting point of insertion reaction is the interaction between carbene LP（C3） and formaldehyde π（Cl-O2）. Besides, the thermodynamic and dynamic properties of dominated reaction （1） at different temperature were studied with statistic thermodynamic method and Eyring transition state theory adjusted by Wigner means, from which the proper temperature （500- 1200 K） of reaction （1） could be estimated. Finally, the thermo- dynamic and dynamic properties of insertion reaction mechanisms （CF2, CX2 （X = Cl, Br） with CH2O） were compared and discussed.展开更多
A new tridentate Ni(Ⅱ) complex {Ni(H2O)3[Ph2(o-Ph-N-C7H7N)]PO}Cl2 was synthesized by the reaction of a new ligand Ph2(o-Ph-N-C7H7N)]PO with NiCl2 in C H3CH2OH. The complex was characterized by X-ray single crystal di...A new tridentate Ni(Ⅱ) complex {Ni(H2O)3[Ph2(o-Ph-N-C7H7N)]PO}Cl2 was synthesized by the reaction of a new ligand Ph2(o-Ph-N-C7H7N)]PO with NiCl2 in C H3CH2OH. The complex was characterized by X-ray single crystal diffraction. The crystal structure of the complex belongs to monoclinic space group P21/n, a=1.25 9 28(9) nm, b=1.201 24(8) nm, c=2.039 03(14) nm, V=3.016 8(4) nm-3, Z=4, and R1= 0.047 1, wR2=0.120 5. And a molecular CH2Cl2 is filled in the crystal structure. CCDC: 241832.展开更多
Cu2O particles with different shapes were prepared via reducing Cu（II） in alkaline system by glucose at 50℃. The products were characterized by X-ray diffraction （XRD）, scanning electron microscopy （SEM） and tr...Cu2O particles with different shapes were prepared via reducing Cu（II） in alkaline system by glucose at 50℃. The products were characterized by X-ray diffraction （XRD）, scanning electron microscopy （SEM） and transmission electron microscopy （TEM）. It is found that the shape of Cu2O particles changes with the change of concentration of NaOH. The different shapes of Cu2O particles are due to the absorption of OH- ions on Cu2O particles, which arise the variety of growth mode of Cu2O, and then influence the morphology of Cu2O particles.展开更多
文摘A nickel(II) complex Ni(DPBP-SAH)2·2CH3CH2OH, (DPBP-SAH=N-(1,3-diphenyl-4-benzylidene-5-pyrazolone)-salicylidene hydrazone), has been synthesized and characterized by elemental analyses, IR spectra and single crystal X-ray diffraction. It belongs to monoclinic, space group C2/c with a=2.737 9(4) nm, b=1.249 2(2) nm, c=1.760 8(2) nm, β=120.212(9)°, Mr=1 065.84, V=5.204(1) nm3, Z=4. The X-ray diffraction reveals that the nickel(II) ion in the title complex is in a slightly distorted octahedral arrangement of the ON donor atoms of two DPBP-SAH and two O-donor atoms in ethanol. CCDC: 249394.
基金the Research Foundation of Education Bureau of Gansu Province(0708-11)
文摘The insertion reaction mechanism of CF2 with CH2O was investigated at the B3LYP/6-311G（d）//MP2/6-311G（d） level. The geometric conformations at each stationary point in reaction potential surface were fully optimized and the transition states were verified by intrinsic reaction coordinate （IRC） and frequency analysis. The energies of all reactants were calculated with CCSD（T）/6-311G（d）//G2MP2 methods. Results indicated that the P1 reaction route with difuoroaldehyde as product is the dominant reaction pathway, which exhibits nucleophilic character. According to NBO analysis, the starting point of insertion reaction is the interaction between carbene LP（C3） and formaldehyde π（Cl-O2）. Besides, the thermodynamic and dynamic properties of dominated reaction （1） at different temperature were studied with statistic thermodynamic method and Eyring transition state theory adjusted by Wigner means, from which the proper temperature （500- 1200 K） of reaction （1） could be estimated. Finally, the thermo- dynamic and dynamic properties of insertion reaction mechanisms （CF2, CX2 （X = Cl, Br） with CH2O） were compared and discussed.
文摘A new tridentate Ni(Ⅱ) complex {Ni(H2O)3[Ph2(o-Ph-N-C7H7N)]PO}Cl2 was synthesized by the reaction of a new ligand Ph2(o-Ph-N-C7H7N)]PO with NiCl2 in C H3CH2OH. The complex was characterized by X-ray single crystal diffraction. The crystal structure of the complex belongs to monoclinic space group P21/n, a=1.25 9 28(9) nm, b=1.201 24(8) nm, c=2.039 03(14) nm, V=3.016 8(4) nm-3, Z=4, and R1= 0.047 1, wR2=0.120 5. And a molecular CH2Cl2 is filled in the crystal structure. CCDC: 241832.
基金Project(50674100) supported by the National Nature Science Foundation of China
文摘Cu2O particles with different shapes were prepared via reducing Cu（II） in alkaline system by glucose at 50℃. The products were characterized by X-ray diffraction （XRD）, scanning electron microscopy （SEM） and transmission electron microscopy （TEM）. It is found that the shape of Cu2O particles changes with the change of concentration of NaOH. The different shapes of Cu2O particles are due to the absorption of OH- ions on Cu2O particles, which arise the variety of growth mode of Cu2O, and then influence the morphology of Cu2O particles.
