Atoms-In-Molecules' Faces of Chemical Hardness by Conceptual Density Functional Theory

• Published in: Molecules (Basel, Switzerland) Switzerland), 2022-12, Vol.27 (24), p.8825
• Main Authors: Kaya, Savas, Putz, Mihai V
• Format: Article
• Language: English
• Subjects: Analysis; Charge transfer; Chemical bonds; chemical hardness; chemical reactivity principles; conceptual density functional theory; Density Functional Theory; Density functionals; Electronegativity; Electronic structure; Energy; Equalization; Equilibrium; Hardness; Mechanical properties; Molecular Structure; Polarizability; Principles; Reagents; Review; Softness; Solid state; solid-state chemistry
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules27248825

The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in order to examine the structure-reactivity equalization ansatz between the electronic sharing index and the charge transfer either in the additive or geometrical mean picture of bonding. On the other hand, the maximum hardness principle presents a relation with the chemical stability of the hardness concept. In light of the inverse relation between hardness and polarizability, the minimum polarizability principle has been proposed. Additionally, this review includes important applications of the chemical hardness concept to solid-state chemistry. The mentioned applications support the validity of the electronic structure principles regarding chemical hardness and polarizability in solid-state chemistry.