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

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dc.contributor.authorKaya, Savas
dc.contributor.authorIsin, Dilara Ozbakir
dc.contributor.authorKarakus, Nihat
dc.date.accessioned2024-10-26T18:03:50Z
dc.date.available2024-10-26T18:03:50Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractWithin 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.
dc.identifier.doi10.1016/j.jics.2022.100364
dc.identifier.issn0019-4522
dc.identifier.issue3
dc.identifier.scopus2-s2.0-85123891267
dc.identifier.scopusqualityQ4
dc.identifier.urihttps://doi.org/10.1016/j.jics.2022.100364
dc.identifier.urihttps://hdl.handle.net/20.500.12418/28591
dc.identifier.volume99
dc.identifier.wosWOS:000821704600004
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of the Indian Chemical Society
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectChemical reactions
dc.subjectChemical stability
dc.subjectPolarizability
dc.subjectMolar volume
dc.subjectChemical hardness
dc.subjectMaximum composite hardness rule
dc.subjectKaya's composite descriptor
dc.titleKaya's composite descriptor and Maximum Composite Hardness Rule for chemical reactions
dc.typeArticle

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