We use density functional theory and time-dependent together with a set of extensive mul- tidimensional visualization techniques to characterize the influence of keto effect on charge distribution at ground state and ...We use density functional theory and time-dependent together with a set of extensive mul- tidimensional visualization techniques to characterize the influence of keto effect on charge distribution at ground state and electronic transitions for neutral and charged hexaphyrin aromaticity with and without keto-defect. It is found that the aromaticity is the key fac- tor to influence the ground state Mulliken charges distribution properties, other than the meso-aryl-substituted effect. But with the enhancement of the keto-defect, the distribution changes of Mulliken charges on the hexaphyrin groups are larger than those on the pentaflu- orophenyl substituted groups, following with the aromaticity changes from nonaromatic to aromatic. Furthermore, through characterizing by transition density and charge difference density, direct visual evidence for neutral and charged aromaticity with and without keto- defect can be clearly derived, and the ability of charge transfer between units of monoradical （nonaromaticity） and singlet biradical （aromaticity） forms is much stronger than that of neutral forms.展开更多
Since the implementation of the rules of the supplement and correction of the defective evidences, there are many problems in the practice. The actual investigations and researches also feedback that the judges also h...Since the implementation of the rules of the supplement and correction of the defective evidences, there are many problems in the practice. The actual investigations and researches also feedback that the judges also have a lot of problems in the face of the definition of the meaning of the defective evidences, the correction application, and the degree restrictions. Behind this reflects the contradiction between the stress of the prosecution organs in the criminal detection and the deepening of the resisting mechanism in the court. And the litigation structure of the ＂division of responsibilities among three authorities＂ and the trial mode of ＂the centralism of the book records of the cases＂ exacerbated this opposition. On the basis of clarifying the origin and the meanings of the defective evidences, the author of this paper analyzes the essence and its harm of the rule. Through the reflections of the problems existing in the practice, the author further defines the two types of the ＂defects＂ that shall not be allowed to correct.展开更多
文摘We use density functional theory and time-dependent together with a set of extensive mul- tidimensional visualization techniques to characterize the influence of keto effect on charge distribution at ground state and electronic transitions for neutral and charged hexaphyrin aromaticity with and without keto-defect. It is found that the aromaticity is the key fac- tor to influence the ground state Mulliken charges distribution properties, other than the meso-aryl-substituted effect. But with the enhancement of the keto-defect, the distribution changes of Mulliken charges on the hexaphyrin groups are larger than those on the pentaflu- orophenyl substituted groups, following with the aromaticity changes from nonaromatic to aromatic. Furthermore, through characterizing by transition density and charge difference density, direct visual evidence for neutral and charged aromaticity with and without keto- defect can be clearly derived, and the ability of charge transfer between units of monoradical （nonaromaticity） and singlet biradical （aromaticity） forms is much stronger than that of neutral forms.
文摘Since the implementation of the rules of the supplement and correction of the defective evidences, there are many problems in the practice. The actual investigations and researches also feedback that the judges also have a lot of problems in the face of the definition of the meaning of the defective evidences, the correction application, and the degree restrictions. Behind this reflects the contradiction between the stress of the prosecution organs in the criminal detection and the deepening of the resisting mechanism in the court. And the litigation structure of the ＂division of responsibilities among three authorities＂ and the trial mode of ＂the centralism of the book records of the cases＂ exacerbated this opposition. On the basis of clarifying the origin and the meanings of the defective evidences, the author of this paper analyzes the essence and its harm of the rule. Through the reflections of the problems existing in the practice, the author further defines the two types of the ＂defects＂ that shall not be allowed to correct.
