Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds

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• 作者：Savaş Kaya^a ; ^{savaskaya@cumhuriyet.edu.tr" class="auth_mail" title="E-mail the corresponding author} ; Cemal Kaya^a ; ^{kaya@cumhuriyet.edu.tr" class="auth_mail" title="E-mail the corresponding author} ; Nazmul Islam^b ; ^{nazmul.islam786@gmail.com" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Maximum hardness principle ; Minimum polarizability principle ; Lattice energy ; Ionic compounds
• 刊名：Physica B: Physics of Condensed Matter
• 出版年：2016
• 出版时间：15 March 2016
• 年：2016
• 卷：485
• 期：Complete
• 页码：60-66
• 全文大小：480 K

文摘

The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and electrophilicities. Lattice energy, electronegativity, chemical hardness and electrophilicity values of ionic compounds considered in the present study have been calculated using new equations derived by some of the authors in recent years. For 4 simple reactions, the changes of the hardness (Δη), polarizability (Δα) and electrophilicity index (Δω) were calculated. It is shown that the maximum hardness principle is obeyed by all chemical reactions but minimum polarizability principles and minimum electrophilicity principle are not valid for all reactions. We also proposed simple methods to compute the percentage of ionic characters and inter nuclear distances of ionic compounds. Comparative studies with experimental sets of data reveal that the proposed methods of computation of the percentage of ionic characters and inter nuclear distances of ionic compounds are valid.