A detailed quantum mechanical analysis of electronic disposition of five aminopyrimidoisoquinolinequinones (APIQs) was performed after extraction of this subset of compounds from a larger data set of APIQs via a repor...A detailed quantum mechanical analysis of electronic disposition of five aminopyrimidoisoquinolinequinones (APIQs) was performed after extraction of this subset of compounds from a larger data set of APIQs via a reported clustering methodology (Elfaki, et al. 2020). Both semi empirical PM3 method and DFT quantum mechanical methods were used to calculate global and local quantum mechanical descriptors (QMDs) to define the electronic environment of these molecules in attempt to rationalize their observed anti-cancer response variability. The biological response is the anticancer activity against human gastric adenocarcenoma (AGS) cell line. The correlation matrix between the calculated global electronic descriptors and biological activity demonstrated that the global dipole moment gives the highest correlation. The local electronic environment was analysed by The Mullikan charges (MC) and Fukui functions for N-5, C-6, C-8 in addition to the N atom of phenylamino side group at C-8. MCs furnished no useful information as each of these atoms had almost identical MC values for all the five compounds with exception of C-6 which gave varied values. Regressing MCs of C-6 against the response traces 60% of the latter variability. As C-6 is an extra annular methyl carbon adjacent to N-5 in isoquinoline residue of APIQ, we reasoned that the chemical reactivities of 4 out of the 5 APIQs might be due to a Chichibabin-type tautomerism implying a possible alkylation aspect in their mechanism of action. The corresponding Fukui functions (f<sup>-</sup>, f<sup>+</sup> and f<sup>0</sup>) showed a considerable consistency with the patterns of chemical reactivity exhibited by this small set of APIQs.展开更多
The Clegg Pitzer semi empirical thermodynamic equations were applied to the calculation of 1 1 type potassium salt aqueous solution.At 25 ℃ and over the whole concentration range,from 8 single electrolyte solut...The Clegg Pitzer semi empirical thermodynamic equations were applied to the calculation of 1 1 type potassium salt aqueous solution.At 25 ℃ and over the whole concentration range,from 8 single electrolyte solutions (KF,KCl,KBr,KI,KOH,KNO 3,KClO 3,KBrO 3),the parameters W H 2O,KX ,U H 2O,KX ,and B KX were calculated,and then 8 solubility products were calculated.From 9 bi salt saturated aqueous solutions,the parameters W KXY ,U XY ,and Q H 2O,KXY were regressed,the F test was passed.展开更多
The estimation of chemical particles reactivity and the determination of chemical reactions direction are the actual theme in new scientific trend-Chemical Mesoscopics.Paper includes the proposal about the using the t...The estimation of chemical particles reactivity and the determination of chemical reactions direction are the actual theme in new scientific trend-Chemical Mesoscopics.Paper includes the proposal about the using the theory of free energy linear dependence from physical organic chemistry and their applications for prognosis of reactions flowing.The semi-empiric constants is given according to mesoscopic physics definitions as well as the transformed Kolmogorov-Avrami equation is discussed.It is the development of Chemical Mesoscopics for organic reactivity estimation including nanostructures reactivity.展开更多
The influence of bond valence on bond covalence in Lal-xCaxCrO3(x = 0.0, 0.1, 0.2, 0.3) has been studied by using semi empirical method. This method is the extortion of the dialectic description theory proposed by Phi...The influence of bond valence on bond covalence in Lal-xCaxCrO3(x = 0.0, 0.1, 0.2, 0.3) has been studied by using semi empirical method. This method is the extortion of the dialectic description theory proposed by Phillips, Van Vetches, Levine and Tanaka (PVLT). In the calculation of bond valence, two schemes were adopted. The first is the equal-valence scheme, and the second is Bond Valence Sums (BVS) scheme. Bath schemes suggest that for the title compound bond covalence be mainly influenced by bond valence, and insensitive to the Ca doping level. Generally speaking, larger bond valences usually result in higher bond covalence's.展开更多
文摘A detailed quantum mechanical analysis of electronic disposition of five aminopyrimidoisoquinolinequinones (APIQs) was performed after extraction of this subset of compounds from a larger data set of APIQs via a reported clustering methodology (Elfaki, et al. 2020). Both semi empirical PM3 method and DFT quantum mechanical methods were used to calculate global and local quantum mechanical descriptors (QMDs) to define the electronic environment of these molecules in attempt to rationalize their observed anti-cancer response variability. The biological response is the anticancer activity against human gastric adenocarcenoma (AGS) cell line. The correlation matrix between the calculated global electronic descriptors and biological activity demonstrated that the global dipole moment gives the highest correlation. The local electronic environment was analysed by The Mullikan charges (MC) and Fukui functions for N-5, C-6, C-8 in addition to the N atom of phenylamino side group at C-8. MCs furnished no useful information as each of these atoms had almost identical MC values for all the five compounds with exception of C-6 which gave varied values. Regressing MCs of C-6 against the response traces 60% of the latter variability. As C-6 is an extra annular methyl carbon adjacent to N-5 in isoquinoline residue of APIQ, we reasoned that the chemical reactivities of 4 out of the 5 APIQs might be due to a Chichibabin-type tautomerism implying a possible alkylation aspect in their mechanism of action. The corresponding Fukui functions (f<sup>-</sup>, f<sup>+</sup> and f<sup>0</sup>) showed a considerable consistency with the patterns of chemical reactivity exhibited by this small set of APIQs.
文摘The Clegg Pitzer semi empirical thermodynamic equations were applied to the calculation of 1 1 type potassium salt aqueous solution.At 25 ℃ and over the whole concentration range,from 8 single electrolyte solutions (KF,KCl,KBr,KI,KOH,KNO 3,KClO 3,KBrO 3),the parameters W H 2O,KX ,U H 2O,KX ,and B KX were calculated,and then 8 solubility products were calculated.From 9 bi salt saturated aqueous solutions,the parameters W KXY ,U XY ,and Q H 2O,KXY were regressed,the F test was passed.
文摘The estimation of chemical particles reactivity and the determination of chemical reactions direction are the actual theme in new scientific trend-Chemical Mesoscopics.Paper includes the proposal about the using the theory of free energy linear dependence from physical organic chemistry and their applications for prognosis of reactions flowing.The semi-empiric constants is given according to mesoscopic physics definitions as well as the transformed Kolmogorov-Avrami equation is discussed.It is the development of Chemical Mesoscopics for organic reactivity estimation including nanostructures reactivity.
基金Project supported by Laboratory of Rare Earth Chemistry and Physics and Applied Chemistry Research Centre of Changchun, China
文摘The influence of bond valence on bond covalence in Lal-xCaxCrO3(x = 0.0, 0.1, 0.2, 0.3) has been studied by using semi empirical method. This method is the extortion of the dialectic description theory proposed by Phillips, Van Vetches, Levine and Tanaka (PVLT). In the calculation of bond valence, two schemes were adopted. The first is the equal-valence scheme, and the second is Bond Valence Sums (BVS) scheme. Bath schemes suggest that for the title compound bond covalence be mainly influenced by bond valence, and insensitive to the Ca doping level. Generally speaking, larger bond valences usually result in higher bond covalence's.
