Chemical Reactivity

Volume 1: Theories and Principles

Laszlo von Szentpaly, Goncagul Serdaroglu, Lei Guo, Savaş Kaya

• Publisher: Elsevier
• Year: 2023
• Print ISBN: 9780323902571
• eBook ISBN: 9780323906128
• Topic: Physical Sciences
• Subtopic: Physical & Theoretical Chemistry

The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes.Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis. - Provides readers with the key information needed to gain a good overview of contemporary chemical reactivity studies and a clear understanding of the theory behind state-of-the-art methods in the field - Highlights advances in the computational descriptions of reactivity, including reactivity in confined environments, conceptual density functional theory, and multi-reference quantum chemistry - Provides comprehensive coverage by consolidating the knowledge of many well-known researchers in the field from around the world

Table of contents

• Cover
• Front Matter
• Table of Contents
• Copyright
• Contents
• Contributors
• Introduction to Chemical Reactivity
• List of Illustrations
• List of Tables
• Chapter 1 : The importance of correlation in the molecular orbital picture
• Chapter 2 : Dyson orbitals and chemical bonding
• Chapter 3 : Coupled-cluster theory and chemical reactivity
• Chapter 4 : New developments in the Interacting Quantum Atoms (IQA) approach
• Chapter 5 : Conceptual Ruedenberg theory of chemical bonds: the necessary step beyond conceptual DFT
• Chapter 6 : Electron-density-based analysis and electron density functional theory (DFT) methods
• Chapter 7 : Information-theoretic concepts in theory of electronic structure and chemical reactivity
• Chapter 8 : Excited-state density functional theory
• Chapter 9 : Reaction fragility method: monitoring evolution of atoms and bonds on a reaction path
• Chapter 10 : Looking behind the scenes of Grubbs catalysis with the Unified Reaction Valley Approach
• Chapter 11 : The diabatic model of intermediate stabilization for reaction mechanism analysis: a link to valence bond and Marcus theories
• Chapter 12 : Main concepts and applications of DFTB approach
• Chapter 13 : Chemical reactivity insights from the use of constrained methods
• Chapter 14 : On the analysis of the Fukui function
• Chapter 15 : Analytic calculation of Fukui functions and related reactivity descriptors
• Chapter 16 : New insights from a bonding evolution theory based on the topological analysis of the electron localization function
• Chapter 17 : Experimental quantum chemistry and chemical reactivity
• Chapter 18 : Quantum similarity description of a unique classical and quantum QSPR algorithm in molecular spaces: the connection with Boolean hypercubes, algorithmic intelligence, and Gödel's incompleteness theorems
• Index
• A