Conceptual Density Functional Theory and Its Application in the Chemical Domain

ISBN-13: 9781771886659 / Angielski / Twarda / 2018 / 404 str.

Nazmul Islam; Savas Kaya

Opis

In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained.

Spis treści

The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness. Density Functional Theory for Chemical Reactivity. Computing the Unconstrained Local Hardness. Grand-Canonical Interpolation Models. Chemical Equalization Principles and Their New Applications. Inhibition of Metallic Corrosion by N,O,S Donor Schiff Base Molecules. Conceptual Density Functional Theory and Its Application to Corrosion Inhibition Studies. Phase Description of Reactive Systems. Failures of Embedded Cluster Models for pKa Shifts Dominated by Electrostatic Effects. A Statistical Perspective on Molecular Similarity. Modeling Chemical Reactions with Computers . Calculation of Proton Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High-Level Density Functional Theory. Tautomerism and Density Functional Theory. Ionization Energies of Atoms of 103 Elements of the Periodic Table Using Semiemprical and DFT Methods. Molecular Similarity from Manifold Learning on D2-Property Images.