CONCEPTUAL DENSITY FUNCTIONAL THEORY AND ITS APPLICATIONS IN THE CHEMICAL DOMAIN


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Kaya S. (Editor)

CRC, New York , New Jersey, 2018

  • Publication Type: Book / Research Book
  • Publication Date: 2018
  • Publisher: CRC, New York 
  • City: New Jersey

Abstract

The scientific and technological progress in the 20th century was definitely incredible. In this century one of the most outstanding amendment was the shrinkage of the quantum chemical world due to the introduction of a new concept—the density functional theory (DFT). Till then, the evaluation of theoretical concepts has been strongly influenced by density functional theory. The chemical concepts such as chemical potential, chemical hardness, electronegativity, electrophilicity, and nucleophilicity have important applications in topics like prediction of reaction mechanisms and the analysis of chemical reactions. DFT is a very popular mainstay of quantum mechanics. It depends upon the electron density (a three variable function) as a basic variable and is developed from the efforts of scientists in search of a simpler method alternative to wave function formalism. The DFT is not only a simpler quantum chemical method based upon a three variable density function but also it has proved its amazing power to put some very important qualitative chemical concepts like electronegativity and global hardness on sound quantum chemical foundation. The DFT is shown to provide a useful balance between accuracy and computational cost. The chemical reactivity theory can provide important insights into the nature of atoms and molecule. The ultimate aim of the reactivity theory is to provide the answer to the fundamental questions like Why some molecules are more stable and other more reactive?, Is it possible to predict which atomic site is the most susceptible to undergo either a nucleophilic or an electrophilic attack?, Why certain atomic sites of a molecule is more reactive?, etc. Theoretical scientists had the ambition to rationalize those experimental facts with the help of chemical theories. The most fruitful and promising framework so far is probably the DFT. The quest for the theoretical basis of the hard-soft acid base behavior has created such a surge of fundamental research in chemistry that it gave birth of a new branch of density functional based theoretical science known as conceptual density functional theory (CDFT). The framework and some recent developments of CDFT has been facilitated by the works of conceptual

density functional scientists. In this book, some new developments based on CDFT and some applications of CDFT are discussed. In addition, we have discussed some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principle such as electronegativity equalization principle, hardness equalization principle, electrophilicity equalization principle, nucleophilicity equalization principle, and studies based on these electronic structure principles are broadly explained.