The electrophilic descriptor

被引:32
作者
Figueredo, Said [1 ]
Paez, Manuel [1 ]
Torres, Francisco [2 ,3 ]
机构
[1] Univ Cordoba, Fac Basic Sci, Dept Chem, Carrera 6 76-103 Km 3 Via Cerete, Cordoba, Colombia
[2] Univ Cordoba, Fac Basic Sci, Dept Phys & Elect, Carrera 6 76-103 Km 3 Via Cerete, Cordoba, Colombia
[3] Cooperat Univ Colombia, Program Syst Engn, St 52A 6-79, Cordoba, Colombia
关键词
Conceptual DFT; Electrophilic reactivity; Electrophilic descriptor; Chemical potential; Hardness; DENSITY-FUNCTIONAL THEORY; CHEMICAL-REACTIVITY; FUKUI FUNCTION; MOLECULAR DOCKING; HARDNESS; QUANTIFICATION; PERSPECTIVES; DFT;
D O I
10.1016/j.comptc.2019.04.011
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Through an alternative scheme of representation of energy as a function of the number of electrons, and using the canonical ensemble model, a new electrophilicity descriptor was developed. In our development, we accept the idea that when a system begins to accept electrons from the surroundings, its chemical potential increases, tending to zero when the system is saturated with the maximum amount of charge. In this way, the number of transferred electrons, and therefore the stabilization energy of the system, were modeled by means of a third order approximation which in the state of electronic saturation led to the definition of our electrophilic descriptor. This new reactivity parameter, was tested to reproduce relative electrophilicity tendencies of some chemical systems known for their electrophilic reactivity. Although the results reported here partially demonstrate the potentiality of our descriptor, more systems must be investigated to test the effectiveness of this new reactivity index.
引用
收藏
页码:34 / 39
页数:6
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