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.
In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology.
Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.
Table of Contents
The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness
Density Functional Theory for Chemical Reactivity
Ramón Alain Miranda-Quintana
Computing the Unconstrained Local Hardness
Rogelio Cuevas-Saavedra, Nataly Rabi, and Paul W. Ayers
Grand-Canonical Interpolation Models
Ramón Alain Miranda-Quintana, and Paul W. Ayers
Chemical Equalization Principles and Their New Applications
Savaş Kaya, Cemal Kaya, and Ime Bassey Obot
Inhibition of Metallic Corrosion by N,O,S Donor Schiff Base Molecules
Sourav Kr. Saha and Priyabrata Banerjee
Conceptual Density Functional Theory and Its Application to Corrosion Inhibition Studies
Ime Bassey Obot, Savaş Kaya, and Cemal Kaya
Phase Description of Reactive Systems
Roman F. Nalewajski
Failures of Embedded Cluster Models for pKa Shifts Dominated by Electrostatic Effects
Ahmed A. K. Mohammed, Steven K. Burger, and Paul W. Ayers
A Statistical Perspective on Molecular Similarity
Farnaz Heidar-Zadeh, Paul W. Ayers, and Ramon Carbó-Dorca
Modelling Chemical Reactions with Computers
Yuli Liu and Paul W. Ayers
Calculation of Proton Affinity, Gas-Phase Basicity and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High-Level Density Functional Theory
Zaki S. Safi
Tautomerism and Density Functional Theory
Zaki S. Safi
Ionization Energies of Atoms of 103 Elements of Periodic Table Using Semiemprical and DFT Methods
Nazmul Islam, Savaş Kaya, and Dulal C. Ghosh
Molecular Similarity from Manifold Learning on D2-Property Images
Farnaz Heidar-Zadeh and Paul W. Ayers
Nazmul Islam, PhD, is now working as an assistant professor in the Department of Basic Sciences and Humanities at Techno Global-Balurghat (now Techno India-Balurghat), Balurghat, D. Dinajpur, India. He has published more than 60 research papers in several prestigious peer-reviewed journals and has written many book chapters and research books. In addition, he is the editor-in-chief of The SciTech, Journal of Science and Technology, The SciTech, International Journal of Engineering Sciences, and the Signpost Open Access Journal of Theoretical Sciences. He also serves as a member on the editorial boards of several journals. Dr. Islam’s research interests are in theoretical chemistry, particularly quantum chemistry, conceptual density functional theory (CDFT), periodicity, SAR, QSAR/QSPR study, drug design, HMO theory, biological function of chemical compounds, quantum biology, nanochemistry, and more.
Savaş Kaya, PhD, is a lecturer at the Imranlı Vocational School, Cumhuriyet University. His research is mainly focused on Density Functional Theory, theoretical chemistry, physical inorganic chemistry. He has authored many theoretical papers related to quantum chemical parameters, corrosion science, and chemical equalization principles. He completed his MSc degree in the field of theoretical inorganic chemistry in Cumhuriyet University Science Institute and then went on to pursue his PhD education under the guidance of Professor Dr. Cemal Kaya.