In this paper, we evaluate semiempirical methods (AM1, PM3, and ZINDO), HF and DFT (B3LYP) in different basis sets to determine which method best describes the sign and magnitude of the geometrical parameters of artem...In this paper, we evaluate semiempirical methods (AM1, PM3, and ZINDO), HF and DFT (B3LYP) in different basis sets to determine which method best describes the sign and magnitude of the geometrical parameters of artemisinin in the region of the endoperoxide ring compared to crystallographic data. We also classify these methods using statistical analysis. The results of PCA were based on three main components, explaining 98.0539% of the total variance, for the geometrical parameters C3O13, O1O2C3, O13C12C12a, and O2C3O13C12. The DFT method (B3LYP) corresponded well with the experimental data in the hierarchical cluster analysis (HCA). The experimental and theoretical angles were analyzed by simple linear regression, and statistical parameters (correlation coefficients, significance, and predictability) were evaluated to determine the accuracy of the calculations. The statistical analysis exhibited a good correlation and high predictive power for the DFT (B3LYP) method in the 6-31G** basis set.展开更多
Add the masking agent and biscyclohexanoneoxalyldihydraone into the diluted clarificd liquid of the landfill leachate which was treatmented by digestion and centrifugal filtration to complexate all heavy metal ion in ...Add the masking agent and biscyclohexanoneoxalyldihydraone into the diluted clarificd liquid of the landfill leachate which was treatmented by digestion and centrifugal filtration to complexate all heavy metal ion in the trcatmented liquid, and extracted using CHCl3 many time, then it were demasking and decomposing respectively, and adjusted different pH and formed Me^n＋-PAN coordination compound when these metal ion reaction with PAN. The Fluoresence quenching of Rh6G （λex/λem=543mn/558nm） when the metal ion coordination compound was add into the Rh6G solution step by step, the quenching intensity was directly proportional to the concentration of the metal ion in the certain range. So a new method of fast and simple for determination of trace metal ion in landfill lcachate was established to determine metal ion in sample of different landfill leachate in Three Gorge Water Reservoir, and comparison the classic assay method with satisfactory results.展开更多
文摘In this paper, we evaluate semiempirical methods (AM1, PM3, and ZINDO), HF and DFT (B3LYP) in different basis sets to determine which method best describes the sign and magnitude of the geometrical parameters of artemisinin in the region of the endoperoxide ring compared to crystallographic data. We also classify these methods using statistical analysis. The results of PCA were based on three main components, explaining 98.0539% of the total variance, for the geometrical parameters C3O13, O1O2C3, O13C12C12a, and O2C3O13C12. The DFT method (B3LYP) corresponded well with the experimental data in the hierarchical cluster analysis (HCA). The experimental and theoretical angles were analyzed by simple linear regression, and statistical parameters (correlation coefficients, significance, and predictability) were evaluated to determine the accuracy of the calculations. The statistical analysis exhibited a good correlation and high predictive power for the DFT (B3LYP) method in the 6-31G** basis set.
文摘Add the masking agent and biscyclohexanoneoxalyldihydraone into the diluted clarificd liquid of the landfill leachate which was treatmented by digestion and centrifugal filtration to complexate all heavy metal ion in the trcatmented liquid, and extracted using CHCl3 many time, then it were demasking and decomposing respectively, and adjusted different pH and formed Me^n＋-PAN coordination compound when these metal ion reaction with PAN. The Fluoresence quenching of Rh6G （λex/λem=543mn/558nm） when the metal ion coordination compound was add into the Rh6G solution step by step, the quenching intensity was directly proportional to the concentration of the metal ion in the certain range. So a new method of fast and simple for determination of trace metal ion in landfill lcachate was established to determine metal ion in sample of different landfill leachate in Three Gorge Water Reservoir, and comparison the classic assay method with satisfactory results.
