Chemical reactivity from a conceptual density functional theory perspective

被引：47

作者：

Pal, Ranita ^{[1
]}

Chattaraj, Pratim Kumar ^{[2
,3
]}

机构：

[1] Indian Inst Technol Kharagpur, Adv Technol Dev Ctr, Kharagpur 721302, W Bengal, India

[2] Indian Inst Technol Kharagpur, Dept Chem, Kharagpur 721302, W Bengal, India

[3] Indian Inst Technol, Dept Chem, Mumbai 400076, Maharashtra, India

来源：

JOURNAL OF THE INDIAN CHEMICAL SOCIETY | 2021年 / 98卷 / 01期

关键词：

Conceptual density functional theory; Electronic structure principles; Global reactivity descriptors; Local reactivity descriptors; MAXIMUM HARDNESS PRINCIPLE; GEOMETRIC MEAN PRINCIPLE; FRONTIER-ELECTRON THEORY; ABSOLUTE HARDNESS; MOLECULAR VIBRATIONS; INTERNAL ROTATIONS; SOFT ACIDS; ELECTROPHILICITY; ELECTRONEGATIVITY; POLARIZABILITY;

D O I：

10.1016/j.jics.2021.100008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Chemical reactivity is discussed in terms of various conceptual density functional theory based global and local reactivity descriptors like electronegativity, chemical hardness and softness (and their local variants), chemical potential, polarizability, Fukui functions, and local philicity. The behaviour of these parameters for different molecular systems and processes is explained using various principles associated with the electronic structure theory.

引用

页数：4

共 72 条

[1] ELECTRONEGATIVITY IS THE AVERAGE ONE-ELECTRON ENERGY OF THE VALENCE-SHELL ELECTRONS IN GROUND-STATE FREE ATOMS [J].