化学反応性 第２巻：諸々のアプローチと応用 Chemical Reactivity : Volume 2: Approaches and Applications

著者名：Kaya, Savaş (EDT)/Szentpaly, Laszlo von (EDT)/Serdaroglu, Goncagul (EDT)/Guo, Lei (EDT)

Elsevier（2023/05/15発売）

• 言語：ENG
• ISBN：9780323902595
• eISBN：9780323906289

Description

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

1. Applications of the quantum theory of atoms in molecules in chemical reactivity2. Exploring chemical space with alchemical derivatives3. Quantum chemical descriptors as a modeling framework for large biological structures4. Quantum chemical reactivity, mutations, and reality: narrative essay5. Volume-based thermodynamics approach in the context of solid-state chemical reactivity analysis6. Predicting reactivity with a general-purpose reactivity indicator7. Components of density functional reactivity theory-based stabilization energy: descrip8. Electronegativity equalization principle: new approaches and models for the study of chemical reactivity9. Electrophilic aromatic substitution: from isolated reactant approaches to chemical reactivity in solvent10. Lessons from the maximum hardness principle11. Electron density to analyze acids and bases of Lewis: computational tools12. Phase modeling of donor–acceptor systems, continuity relations, and resultant entropy/information descriptors13. Understanding odd-electron halogen bonding in the light of chemical reactivity indices14. Using conceptual DFT for studies of metal complexes: some interesting examples15. Noniterative solvation energy method based on atomic charges16. Chemical reactivity in confined environment17. Structure prediction using reactivity descriptors