Chemical Reactivity: Volume 1: Theories and Principles

ISBN-13: 9780323902571 / Angielski / Miękka / 2023

Savas Kaya; Laszlo Von Szentpaly; Goncagul Serdaroglu

Spis treści

1. The importance of correlation in the molecular orbital picture

2. Dyson orbitals and chemical bonding

3. Coupled-cluster theory and chemical reactivity

4. New developments in the Interacting Quantum Atoms (IQA) approach

5. Conceptual Ruedenberg theory of chemical bonds: the necessary step beyond conceptual DFT

6. Electron-density-based analysis and electron density functional theory (DFT) methods

7. Information-theoretic concepts in theory of electronic structure and chemical reactivity

8. Excited-state density functional theory

9. Reaction fragility method: monitoring evolution of atoms and bonds on a reaction path

10. Looking behind the scenes of Grubbs catalysis with the Unified Reaction Valley Approach

11. The diabatic model of intermediate stabilization for reaction mechanism analysis: a link to valence bond and Marcus theories

12. Main concepts and applications of DFTB approach

13. Chemical reactivity insights from the use of constrained methods

14. On the analysis of the Fukui function

15. Analytic calculation of Fukui functions and related reactivity descriptors

16. New insights from a bonding evolution theory based on the topological analysis of the electron localization function

17. Experimental quantum chemistry and chemical reactivity

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