Chemical Reactivity Theory: A Density Functional View

ISBN-13: 9780367577360 / Angielski / Miękka / 2020 / 610 str.

Pratim Kumar Chattaraj

Opis

The work of 65 eminent scientists from 13 countries, this book introduces various aspects of density functional theory (DFT) and their connections to chemical reactivity theory. The text examines bonding, interactions, reactivity, dynamics, toxicity, and aromaticity as well as fundamental aspects of DFT. Several chapters provide a review of the

Recenzje

…it will be a useful addition to the libraries of both experimental and theoretical practitioners of DFT methods.
—John C. Hackett, Virginia Commonwealth University, Journal of the American Chemical Society, Vol. 132 Issue 21-24, 2010

Spis treści

How I Came about Working on Conceptual DFT. Chemical Reactivity Concepts in Density Functional Theory. Quantum Chemistry of Bonding and Interactions. Concepts in Electron Density. Atoms and Molecules: A Momentum Space Perspective. Time-Dependent Density Functional Theory of Many-Electron Systems. Exchange-Correlation Potential of Kohn-Sham Theory; A Physical Perspective. Time-Dependent Density Functional Theory from a Bohmian Perspective. Time-Independent Theories for a Single Excited State. Spin-Polarized Density Functional Theory: Chemical Reactivity. The Hardness of Closed Systems. Fukui Function and Local Softness as Reactivity Descriptors. Electrophilicity. Application of Density Functional Theory (DFT) in Organometallic Complexes: A Case Study of Cp2M Fragment (M = Ti, Zr) in C-C Coupling and Decoupling Reactions. Atoms in Molecules and Population Analysis. Molecular Quantum Similarity. The Electrostatic Potential as a Guide to Molecular Interactive Behavior. The Fukui Function. The Shape Function. An Introduction to the Electron Localization Function, ELF. The Reaction Force: A Rigorously- Defined Approach to Analyse Chemical and Physical Process. Characterization of Changes in Chemical Reactions by Bond Order and Valence Indices. Variation in Local Reactivity During Molecular Vibrations, Internal Rotations and Chemical Reactions. Reactivity and Polarisability Responses. External Field Effects and Chemical Reactivity. Solvent Effects and Chemical Reactivity. Conceptual Density Functional Theory, Towards an Alternative Understanding of Non-Covalent Interactions. Aromaticity and Chemical Reactivity. Multifold Aromaticity, Multifold Antiaromaticity and Conflicting Aromaticity Implications for Stability and Reactivity of Clusters. Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems. Predicting Chemical Reactivity and Bioactivity of Molecules from Structure. Chemical Reactivity: Industrial Application. Electronic Structure of Confined Atoms. Computation of Reactivity Indices: The Integer Discontinuity and Temporary Anions.

O autorze

Pratim Kumar Chattaraj