Two empirical formulae for estimating standard entropy of inorganic ionic solids and a possible connection between two associated electronic structure principles

KAYA S., Chattaraj P. K., SERDAROĞLU G.

POLYHEDRON, cilt.202, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 202
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.poly.2021.115207
  • Dergi Adı: POLYHEDRON
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core
  • Anahtar Kelimeler: Minimum magnetizability principle, Maximum entropy principle, Inorganic crystals, Standard absolute entropy, Magnetic susceptibility, MINIMUM ELECTROPHILICITY PRINCIPLE, MAXIMUM HARDNESS PRINCIPLE, DENSITY-FUNCTIONAL THEORY, POLARIZABILITY PRINCIPLE, MOLECULAR VIBRATIONS, ABSOLUTE HARDNESS, SOFT ACIDS, REACTIVITY, ELECTRONEGATIVITY, VOLUME
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Two empirical formulae for estimating the standard entropies of some inorganic ionic solids are proposed. Linear relations are suggested between the standard entropy and the cube root of the formula unit volume as well as the cube root of the diamagnetic susceptibility, building a bridge between conceptual density functional theory and solid state chemistry. It is noted that the stabilities of inorganic ionic crystals are closely related to their molar diamagnetic susceptibilities. The suggested correlation provides a connection between the maximum entropy and minimum magnetizability principles.