Conceptual Density Functional Theory of Chemical Reactivity
Pp. 196-221 (26)
Pratim K. Chattaraj and Debesh R. Roy
A rudimentary treatment of density functional theory (DFT) is presented in
this article. Various global and local reactivity descriptors are defined within the broad
framework of conceptual DFT. A theory of chemical reactivity is developed in terms of
these descriptors and the associated electronic structure principles.
Density Functional Theory (DFT), chemical reactivity,
electronegativity, chemical potential, chemical hardness, chemical softness,
polarizability, electrophilicity index, Fukui function, local softness, local
hardness, philicity, electronegativity equalization principle, HSAB principle,
maximum hardness principle, minimum polarizability principle, minimum
electrophilicity principle, minimum magnetizability principle, electrophilicity
equalization principle, Quantum Fluid Dynamics (QFD), Time Dependent
Density Functional Theory (TDDFT), Quantum Fluid Density Functional Theory
Department of Chemistry, Indian Institute of Technology, Kharagpur – 721 302, India.