Kaya's composite descriptor and Maximum Composite Hardness Rule for chemical reactions


KAYA S., ÖZBAKIR IŞIN D., KARAKUŞ N.

JOURNAL OF THE INDIAN CHEMICAL SOCIETY, vol.99, no.3, 2022 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 99 Issue: 3
  • Publication Date: 2022
  • Doi Number: 10.1016/j.jics.2022.100364
  • Journal Name: JOURNAL OF THE INDIAN CHEMICAL SOCIETY
  • Journal Indexes: Science Citation Index Expanded, Scopus, Analytical Abstracts, Chemical Abstracts Core, EMBASE
  • Keywords: Chemical reactions, Chemical stability, Polarizability, Molar volume, Chemical hardness, Maximum composite hardness rule, Kaya's composite descriptor, MINIMUM POLARIZABILITY PRINCIPLE, ELECTRONIC-STRUCTURE PRINCIPLES, GEOMETRIC MEAN PRINCIPLE, ABSOLUTE HARDNESS, LATTICE ENERGIES, EQUALIZATION, SOFTNESS, ATOMS, MOLECULES, VALIDITY

Abstract

Within the framework of Maximum Hardness and Minimum Polarizability Principles and as compatible with Jenkins Volume Based Thermodynamics approach, Kaya and coworkers calculated the lattice energies of inorganic ionic crystals using their eta(M)/V-m(1/3) ratio (here eta(M) and V-m represent the chemical hardness and molar volume of any molecule, respectively). This ratio is called as Kaya's composite descriptor. It is apparent that Kaya's composite descriptor can be considered in the analysis of the chemical stability of compounds and the directions of chemical reactions. In a recent paper, Szentpaly, Kaya and Karakus proposed Maximum Composite Hardness Rule for solid state double exchange reactions. To see the validity in other reaction types also of Kaya's composite descriptor and Maximum Composite Hardness Rule, twenty-eight chemical reactions including especially organic molecules were investigated. Reactivity descriptors such as chemical hardness, molar volume, polarizability regarding reactants and products putting in an appearance were calculated at B3LYP/6-31thornthorng (d, p) calculation level with the help of computational chemistry tools. The result showed that instead of using separately the chemical hardness, polarizability and molar volume concepts, the use of Kaya chemical reactivity approach will be more useful to predict whether the reactions are exothermic or endothermic. It can be concluded from here that new composite descriptors should be derived and used for the accurate prediction of the reactivities of the chemical systems.