In this paper, a novel polymeric complex [MnNa（Salicylate）2（CH3OH）（H2O）]n·0.5nH2O was obtained and characterized by IR spectra, elemental analysis and single crystal X-ray diffraction. The titled complex is...In this paper, a novel polymeric complex [MnNa（Salicylate）2（CH3OH）（H2O）]n·0.5nH2O was obtained and characterized by IR spectra, elemental analysis and single crystal X-ray diffraction. The titled complex is crystallized in triclinic system, space group P1 with a=0.763 82（15） nm, b= 1.037 1（2） nm, c=1.290 9（3） nm, α= 103.59（3）°, β=104.65（3）°, γ=109.50（3）°, V=0.873 6（3） nm 3, Z=2, Dc=1.556 Mg/m 3, Mr=409.20, μ=0.823 mm -1, F（000）=418, R=0.0614, wR= 0.147 6. The activity in catalyzing the superoxygen anionic free radical dismutation was determinated.展开更多
Theoretical investigations on the insertion reaction mechanisms of three- membered-ring silylenoid H2 Si Li F with GeH 3R（R = F, OH, NH2） have been systematically carried out by combined density functional theory（...Theoretical investigations on the insertion reaction mechanisms of three- membered-ring silylenoid H2 Si Li F with GeH 3R（R = F, OH, NH2） have been systematically carried out by combined density functional theory（DFT） and ab initio quantum chemical calculations. The geometries of all stationary points for these reactions were optimized using the B3 LYP method and then the QCISD method was used to calculate the single-point energies. The calculated results indicate that, there are one precursor complex（Q）, one transition state（TS）, and one intermediate（IM） which connect the reactants and the products along the potential energy surface. The insertion reactions of three-membered-ring silylenoid with Ge H3 R proceed in a concerted manner, forming H2RSi-Ge H3 and Li F. The calculated potential energy barriers of the three reactions are 29.17, 30.90, and 54.07 k J/mol, and the reaction energies for the three reactions are –127.05, –116.91, and –103.31 k J/mol, respectively. The insertion reactions in solvents are similar to those in vacuum. Under the same situation, the insertion reactions should occur easily in the following order： GeH 3-F GeH 3-OH GeH 3-NH2. The elucidations of the mechanism of these insertion reactions provided a new mode of silicon-germanium bond formation.展开更多
文摘In this paper, a novel polymeric complex [MnNa（Salicylate）2（CH3OH）（H2O）]n·0.5nH2O was obtained and characterized by IR spectra, elemental analysis and single crystal X-ray diffraction. The titled complex is crystallized in triclinic system, space group P1 with a=0.763 82（15） nm, b= 1.037 1（2） nm, c=1.290 9（3） nm, α= 103.59（3）°, β=104.65（3）°, γ=109.50（3）°, V=0.873 6（3） nm 3, Z=2, Dc=1.556 Mg/m 3, Mr=409.20, μ=0.823 mm -1, F（000）=418, R=0.0614, wR= 0.147 6. The activity in catalyzing the superoxygen anionic free radical dismutation was determinated.
基金supported by the National Natural Science Foundation Committee of China(No.21103145)the Natural Science Foundation of Shandong Province(No.ZR2009BQ006)+3 种基金the Fund for Doctor of Yantai University(No.HY05B30)the Special Foundation of Youth Academic Backbone of Yantai Universitysupport by the Open fund(sklssm201418)of the State Key Laboratory of Supramolecular Structure and Materials,Jilin Universitythe Graduate Innovation Foundation of Yantai University,GIFYTU
文摘Theoretical investigations on the insertion reaction mechanisms of three- membered-ring silylenoid H2 Si Li F with GeH 3R（R = F, OH, NH2） have been systematically carried out by combined density functional theory（DFT） and ab initio quantum chemical calculations. The geometries of all stationary points for these reactions were optimized using the B3 LYP method and then the QCISD method was used to calculate the single-point energies. The calculated results indicate that, there are one precursor complex（Q）, one transition state（TS）, and one intermediate（IM） which connect the reactants and the products along the potential energy surface. The insertion reactions of three-membered-ring silylenoid with Ge H3 R proceed in a concerted manner, forming H2RSi-Ge H3 and Li F. The calculated potential energy barriers of the three reactions are 29.17, 30.90, and 54.07 k J/mol, and the reaction energies for the three reactions are –127.05, –116.91, and –103.31 k J/mol, respectively. The insertion reactions in solvents are similar to those in vacuum. Under the same situation, the insertion reactions should occur easily in the following order： GeH 3-F GeH 3-OH GeH 3-NH2. The elucidations of the mechanism of these insertion reactions provided a new mode of silicon-germanium bond formation.
