The title complex is widely used as an efficient key component of Ziegler-Natta catalyst for stereospecific polymerization of dienes to produce synthetic rubbers. However, the quantitative structure-activity relations...The title complex is widely used as an efficient key component of Ziegler-Natta catalyst for stereospecific polymerization of dienes to produce synthetic rubbers. However, the quantitative structure-activity relationship（QSAR） of this kind of complexes is still not clear mainly due to the difficulties to obtain their geometric molecular structures through laboratory experiments. An alternative solution is the quantum chemistry calculation in which the comformational population shall be determined. In this study, ten conformers of the title complex were obtained with the function of molecular dynamics conformational search in Gabedit 2.4.8, and their geometry optimization and thermodynamics calculation were made with a Sparkle/PM7 approach in MOPAC 2012. Their Gibbs free energies at 1 atm. and 298.15 K were calculated. Population of the conformers was further calculated out according to the theory of Boltzmann distribution, indicating that one of the ten conformers has a dominant population of 77.13%.展开更多
For costly and/or destructive inspections for a complex population, the sum of observations, the test statistic in common use, is shown to be inefficient in risk control. For the complex population consisting of Berno...For costly and/or destructive inspections for a complex population, the sum of observations, the test statistic in common use, is shown to be inefficient in risk control. For the complex population consisting of Bernoulli distributions, the method of combined inspection is proposed in this paper, Evaluation based on examples and simulation results is conducted according to the method of limited classification. It is concluded that the new method is efficient and applicable.展开更多
基金supported by the National Natural Science Foundation of China(No.21476119)
文摘The title complex is widely used as an efficient key component of Ziegler-Natta catalyst for stereospecific polymerization of dienes to produce synthetic rubbers. However, the quantitative structure-activity relationship（QSAR） of this kind of complexes is still not clear mainly due to the difficulties to obtain their geometric molecular structures through laboratory experiments. An alternative solution is the quantum chemistry calculation in which the comformational population shall be determined. In this study, ten conformers of the title complex were obtained with the function of molecular dynamics conformational search in Gabedit 2.4.8, and their geometry optimization and thermodynamics calculation were made with a Sparkle/PM7 approach in MOPAC 2012. Their Gibbs free energies at 1 atm. and 298.15 K were calculated. Population of the conformers was further calculated out according to the theory of Boltzmann distribution, indicating that one of the ten conformers has a dominant population of 77.13%.
文摘For costly and/or destructive inspections for a complex population, the sum of observations, the test statistic in common use, is shown to be inefficient in risk control. For the complex population consisting of Bernoulli distributions, the method of combined inspection is proposed in this paper, Evaluation based on examples and simulation results is conducted according to the method of limited classification. It is concluded that the new method is efficient and applicable.
