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
The interaction between CH_3OH and H_2CO has been studied by ab initio method(6-311G basis set).It has been found that there are two possible complexes:(Ⅰ)H-bond Brnsted complex CH_3OH...OCH_2(Ⅱ)Donor scceptor Lewis...The interaction between CH_3OH and H_2CO has been studied by ab initio method(6-311G basis set).It has been found that there are two possible complexes:(Ⅰ)H-bond Brnsted complex CH_3OH...OCH_2(Ⅱ)Donor scceptor Lewis complex CH_3OH...CH_2P.HF/6-311G stabilization energies for complex(Ⅰ)and complex(Ⅱ)are 25.1 and 17.1 kJ/mol respectively.展开更多
Two possible complexes formed by the interaction of CH_3OH and H_2CO,one hydrogen-bonded (Ⅰ)and one donor-acceptor complex(Ⅱ),have been reported in the previous paper.Based on the ab initio 6-31G basis set calculati...Two possible complexes formed by the interaction of CH_3OH and H_2CO,one hydrogen-bonded (Ⅰ)and one donor-acceptor complex(Ⅱ),have been reported in the previous paper.Based on the ab initio 6-31G basis set calculations,the properties of the charge density for the complexeshave been analyzed using the theory of atoms in molecules.The nature of the complex formation has been discussed in terms of the properties of the charge density distributions.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Projects supported by the National Natural Science Foundation of China.
文摘The interaction between CH_3OH and H_2CO has been studied by ab initio method(6-311G basis set).It has been found that there are two possible complexes:(Ⅰ)H-bond Brnsted complex CH_3OH...OCH_2(Ⅱ)Donor scceptor Lewis complex CH_3OH...CH_2P.HF/6-311G stabilization energies for complex(Ⅰ)and complex(Ⅱ)are 25.1 and 17.1 kJ/mol respectively.
基金Projeet supported by the National Natural Science Foundation of China.
文摘Two possible complexes formed by the interaction of CH_3OH and H_2CO,one hydrogen-bonded (Ⅰ)and one donor-acceptor complex(Ⅱ),have been reported in the previous paper.Based on the ab initio 6-31G basis set calculations,the properties of the charge density for the complexeshave been analyzed using the theory of atoms in molecules.The nature of the complex formation has been discussed in terms of the properties of the charge density distributions.
