Conceptual Density Functional Theory : Towards a New Chemical Reactivity Theory （1. Auflage）

Liu, ShubinEDT

Wiley-VCH（2022/05発売）

• 製本 Hardcover:ハードカバー版／ページ数 400 p.
• 商品コード 9783527348435

Full Description

Conceptual Density Functional Theory A unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity

This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization.

Edited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as:

Qualitative methods that are capable of rationalizing chemical concepts derived from theory and computation
Fundamental concepts like the computation of chemical bonding, weak interactions, and reactivity
Computational approaches for chemical concepts in excited states, extended systems, and time-dependent processes

Theoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.

Contents

PART I. FOUNDATIONS
Historic Overview
Basic Functions of CDFT
Basic Formulas of CDFT
Basic Principles of CDFT


PART II. EXTENSIONS
Excited state CDFT
Degenerate State CDFT
Spin CDFT
Temperature Dependent CDFT
Time-dependent CDFT
Regioselectivity in CDFT
Charge Transfer in CDFT
Action Flux
Mechanic Force
HSAB & Beyond
Information-Theoretic Approach
The Linear Response Function and Alchemical Method
Valence State Concepts and their Implications for Conceptual DFT
Chemical Information
Molecular Shape
Bridging Conceptual Density Functional and Valence Bond Theories


PART III. APPLICATIONS
Chemical Bonding
Molecular Acidity, PCET, and Metal Specificity
Reaction Mechanism
Polar Cycloaddition Reactions: Reactivity and Site Selectivity
Polymorphism
Variation in Reactivity on Hydrogen Storage
The Fukui Function in Extended Systems: Theory and Applications
Fermi Softness in Surface Catalysis
ABEEM Polarizable Force Field
Charge Transfer and Polarization in Force Fields


PART IV. IMPLEMENTATIONS
Realization of Conceptual Density Functional Theory and Information-Theoretic Approach in the Multiwfn Program
ChemTools: Gain Chemical Insight from Quantum Chemistry Calculations