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

[1] Conceptual density functional theory: Applications in bonding, chemical reactivity and molecular design
De Proft, Frank
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 255
[2] Density functional theory of chemical reactivity
Fuentealba, Patricio
Cárdenas, Carlos
Chemical Modelling, 2015, 11 : 151 - 174
[3] Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study
Deng, Youer
Yu, Donghai
Cao, Xiaofang
Liu, Lianghong
Rong, Chunying
Lu, Tian
Liu, Shubin
MOLECULAR PHYSICS, 2018, 116 (7-8) : 956 - 968
[4] From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
Geerlings, Paul
PHARMACEUTICALS, 2022, 15 (09)
[5] Chemical reactivity indexes in density functional theory
Chermette, H
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1999, 20 (01) : 129 - 154
[6] Perspectives on the Density Functional Theory of Chemical Reactivity
Gazquez, Jose L.
JOURNAL OF THE MEXICAN CHEMICAL SOCIETY, 2008, 52 (01) : 3 - 10
[7] Variational Principle for Eigenmodes of Reactivity in Conceptual Density Functional Theory
Senet, Patrick
ACS OMEGA, 2020, 5 (39): : 25349 - 25357
[8] Reconsideration of chemical indices in conceptual density functional theory
Tsuneda, Takao
THEORETICAL CHEMISTRY ACCOUNTS, 2023, 142 (03)
[9] Reconsideration of chemical indices in conceptual density functional theory
Takao Tsuneda
Theoretical Chemistry Accounts, 2023, 142
[10] Density functional theory, chemical reactivity, and the Fukui functions
Pucci, R.
Angilella, G. G. N.
FOUNDATIONS OF CHEMISTRY, 2022, 24 (01) : 59 - 71

← 1 2 3 4 5 →