利用HyperChem的动态数据交换DDE(Dynamic Data Exchange)功能,通过Excel中的Visual BasicA编程来控制Hy-perChem的运行,从而控制反应过程中的反应坐标和反应步长,计算得到反应系统沿反应坐标的能量变化曲线,从而可获取反应的过渡态和...利用HyperChem的动态数据交换DDE(Dynamic Data Exchange)功能,通过Excel中的Visual BasicA编程来控制Hy-perChem的运行,从而控制反应过程中的反应坐标和反应步长,计算得到反应系统沿反应坐标的能量变化曲线,从而可获取反应的过渡态和活化能△E。利用该计算方法搜寻了喹啉分子在S-Mo-Ni催化剂晶体表面催化加氢反应的过渡态,取得较好的效果。利用该方法可以确定复杂反应过渡态,从而为实验研究起理论指导作用。展开更多
To study the theoretical bases of the mechanism of reaction formation of cyanine dyes, special importance is gained by methods of quantum chemistry. The use of these methods is provided with the known molecular and dy...To study the theoretical bases of the mechanism of reaction formation of cyanine dyes, special importance is gained by methods of quantum chemistry. The use of these methods is provided with the known molecular and dynamic HyperChem program. The purpose of studying was quantum and chemical studying of features of a geometrical and electronic structure of model molecules of penicillin acid, of derivative of glutaconic dialdehyde (DGD), and the cyanine dyes, and also an assessment of power of process of their formation. For studying was carried out the experimental mark of chemism of course of reaction with theoretical justification of the mechanism of reaction formation of cyanine dyes. The results show that all studied model molecules are thermodynamic steady systems to what values of enthalpies of their formation, rather high on an absolute value, testify negative on a sign. Reaction goes by the mechanism of nucleophilic addition.展开更多
文摘利用HyperChem的动态数据交换DDE(Dynamic Data Exchange)功能,通过Excel中的Visual BasicA编程来控制Hy-perChem的运行,从而控制反应过程中的反应坐标和反应步长,计算得到反应系统沿反应坐标的能量变化曲线,从而可获取反应的过渡态和活化能△E。利用该计算方法搜寻了喹啉分子在S-Mo-Ni催化剂晶体表面催化加氢反应的过渡态,取得较好的效果。利用该方法可以确定复杂反应过渡态,从而为实验研究起理论指导作用。
文摘To study the theoretical bases of the mechanism of reaction formation of cyanine dyes, special importance is gained by methods of quantum chemistry. The use of these methods is provided with the known molecular and dynamic HyperChem program. The purpose of studying was quantum and chemical studying of features of a geometrical and electronic structure of model molecules of penicillin acid, of derivative of glutaconic dialdehyde (DGD), and the cyanine dyes, and also an assessment of power of process of their formation. For studying was carried out the experimental mark of chemism of course of reaction with theoretical justification of the mechanism of reaction formation of cyanine dyes. The results show that all studied model molecules are thermodynamic steady systems to what values of enthalpies of their formation, rather high on an absolute value, testify negative on a sign. Reaction goes by the mechanism of nucleophilic addition.
