Chemical reactivity from a conceptual density functional theory perspective

被引：35

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 50 条

[31] Anomeric effect revisited: Perspective from information-theoretic approach in density functional reactivity theory
Zhou, Xiayu
Yu, Donghai
Rong, Chunying
Lu, Tian
Liu, Shubin
CHEMICAL PHYSICS LETTERS, 2017, 684 : 97 - 102
[32] Perspective on density functional theory
Burke, Kieron
JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (15):
[33] Perspective: Fifty years of density-functional theory in chemical physics
Becke, Axel D.
JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (18):
[34] Density Functional Theory Studies on the Chemical Reactivity of Allyl Mercaptan and Its Derivatives
Molski, Marcin
MOLECULES, 2024, 29 (03):
[35] Temperature-dependent approach to chemical reactivity concepts in density functional theory
Gazquez, Jose L.
Franco-Perez, Marco
Ayers, Paul W.
Vela, Alberto
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2019, 119 (02)
[36] Application of density functional theory concepts to the study of the chemical reactivity of isomeric thiadiazolines
Mitnik, DG
Lucero, AM
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 535 : 39 - 47
[37] Application of Reactivity Indices Within Density Functional Theory to Rationale Chemical Interactions
Chatterjee, Abhijit
APPLICATIONS OF DENSITY FUNCTIONAL THEORY TO CHEMICAL REACTIVITY, 2012, 149 : 159 - 186
[38] CHEMICAL-REACTIVITY IN DENSITY FUNCTIONAL THEORY - THE N-DIFFERENTIABILITY PROBLEM
GAZQUEZ, JL
GALVAN, M
VELA, A
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1990, 69 : 29 - 38
[39] Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns
Hoffmann, Guillaume
Guegan, Frederic
Labet, Vanessa
Joubert, Laurent
Chermette, Henry
Morell, Christophe
Tognetti, Vincent
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2024, 45 (20) : 1716 - 1726
[40] A redefinition of global conceptual density functional theory reactivity indexes by means of the cubic expansions of the energy
Rincon, Luis
Rodriguez, Wendy M.
Mora, Jose R.
Zambrano, Cesar
Seijas, Luis E.
Reyes, Andres
Torres, F. Javier
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2025,

← 1 2 3 4 5 →