Chemical Reactivity: Volume 2: Approaches and Applications

ISBN-13: 9780323902595 / Angielski / Miękka / 2023

Savas Kaya; Laszlo Von Szentpaly; Goncagul Serdaroglu

Spis treści

1. Applications of the quantum theory of atoms in molecules in chemical reactivity

2. Exploring chemical space with alchemical derivatives

3. Quantum chemical descriptors as a modeling framework for large biological structures

4. Quantum chemical reactivity, mutations, and reality: narrative essay

5. Volume-based thermodynamics approach in the context of solid-state chemical reactivity analysis

6. Predicting reactivity with a general-purpose reactivity indicator

7. Components of density functional reactivity theory-based stabilization energy: descrip

8. Electronegativity equalization principle: new approaches and models for the study of chemical reactivity

9. Electrophilic aromatic substitution: from isolated reactant approaches to chemical reactivity in solvent

10. Lessons from the maximum hardness principle

11. Electron density to analyze acids and bases of Lewis: computational tools

12. Phase modeling of donor-acceptor systems, continuity relations, and resultant entropy/information descriptors

13. Understanding odd-electron halogen bonding in the light of chemical reactivity indices

14. Using conceptual DFT for studies of metal complexes: some interesting examples

15. Noniterative solvation energy method based on atomic charges

16. Chemical reactivity in confined environment

17. Structure prediction using reactivity descriptors