Relation between the Fukui function and the Coulomb hole

Journal of Chemical Sciences

M Yang¹  P Senet1¹ 

[1] UMR CNRS 5027, Laboratoire de Physique, Théorie de la matière condensée, Université de Bourgogne, 9 Avenue Alain Savary, F-21000 Dijon, France$$

关键词: Fukui function;    Coulomb hole;    electronegativity equalization method;    chemical hardness.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

By using a coarse-grain representation of the molecular electronic density, we demonstrate that the value of the condensed Fukui function at an atomic site is directly related to the polarization charge (Coulomb hole) induced by a test electron removed (or added) from (at) the atom. The link between the formation of an electron-hole pair and the condensed Fukui function provides insights on the possible negativity of the Fukui function which is interpreted in terms of two phenomena: overscreening and overstrengthening.

【 授权许可】

Unknown