Chemical Reactivity

Volume 2: Approaches and Applications

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

• Publisher: Elsevier
• Year: 2023
• Print ISBN: 9780323902595
• eBook ISBN: 9780323906289
• 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. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity.Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work. - Compiles a broad range of contemporary methods and approaches for reactivity and structure prediction - Highlights the application of chemical reactivity strategies for the investigation of such areas as aromaticity, halogen bonds, and electronic materials - Includes discussion of computational tools for exploring molecular spaces from different angles, including interaction energies, quantum similarity, and electron density

Table of contents

• Title of Book
• Cover image
• Title page
• Table of Contents
• Copyright
• Contributors
• Introduction to Chemical Reactivity
• Chapter 1 Applications of the quantum theory of atoms in molecules in chemical reactivity
• Chapter 2 Exploring chemical space with alchemical derivatives
• Chapter 3 Quantum chemical descriptors as a modeling framework for large biological structures
• Chapter 4 Quantum chemical reactivity, mutations, and reality: narrative essay
• Chapter 5 Volume-based thermodynamics approach in the context of solid-state chemical reactivity analysis
• Chapter 6 Predicting reactivity with a general-purpose reactivity indicator
• Chapter 7 Components of density functional reactivity theory-based stabilization energy: descriptors for thermodynamic and kinetic reactivity
• Chapter 8 Electronegativity equalization principle: new approaches and models for the study of chemical reactivity
• Chapter 9 Electrophilic aromatic substitution: from isolated reactant approaches to chemical reactivity in solvent
• Chapter 10 Lessons from the maximum hardness principle
• Chapter 11 Electron density to analyze acids and bases of Lewis: computational tools
• Chapter 12 Phase modeling of donor–acceptor systems, continuity relations, and resultant entropy/information descriptors
• Chapter 13 Understanding odd-electron halogen bonding in the light of chemical reactivity indices
• Chapter 14 Using conceptual DFT for studies of metal complexes: some interesting examples
• Chapter 15 Noniterative solvation energy method based on atomic charges
• Chapter 16 Chemical reactivity in confined environment
• Chapter 17 Structure prediction using reactivity descriptors
• Index