Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective
Cambridge University Press, 6/17/2005
EAN 9780521831284, ISBN10: 0521831288
Hardcover, 760 pages, 25.5 x 18.2 x 5.6 cm
Language: English
This graduate level text presents the first comprehensive overview of modern chemical valency and bonding theory, written by internationally recognised experts in the field. The authors build on the foundation of Lewis- and Pauling-like localized structural and hybridization concepts to present a book that is directly based on current ab-initio computational technology. The presentation is highly visual and intuitive throughout, based on the recognizable and transferable graphical forms of natural bond orbitals (NBOs) and their spatial overlaps in the molecular environment. The book shows applications to a broad range of molecular and supramolecular species of organic, inorganic and bioorganic interest. Hundreds of orbital illustrations help to convey the essence of modern NBO concepts for those with no extensive background in the mathematical machinery of the Schrödinger equation. This book will appeal to those studying chemical bonding in relation to chemistry, chemical engineering, biochemistry and physics.
Part I. Introduction and Theoretical Background
1. The Schrödinger equation and models of chemistry
2. Hydrogen atom orbitals
3. Many-electron systems
4. Perturbation theory for orbitals in the Hartree-Fock framework
the donor-acceptor paradigm
5. Density matrices, natural localized and delocalized orbitals and the Lewis structure picture
6. Natural resonance structures and weightings
7. Pauli exchange antisymmetry and steric repulsions
8. Summary
Part II. Electrostatic and Ionic Bonding
9. Introduction
10. Atomic and ionic orbitals
11. Charge transfer and hybridization changes in ionic bonding
12. Donor-acceptor theory of hybridization changes in ionic bonding
13. Ionic/covalent transitions
14. Ion-dipole and dipole-dipole bonding
15. Beta ionic compounds of heavy alkaline earths
16. Ionic bonding in D-block elements
17. Summary
Part III. Molecular Bonding in the S/P-Block Elements
18. Introduction
19. Covalent and polar covalent bonding
20. Conjugation and aromaticity
21. Hyperconjugation
22. Hypervalency
23. Hypovalency
24. Summary
Part IV. Molecular Bonding in the D-Block Elements
25. Introduction
26. Lewis-like structures for the D-block
27. Hybridization and molecular shape
28. Covalent and polar covalent bonding
29. Coordinative metal-ligand bonding
30. Hypervalent bonding
31. Hypovalency and agostic interactions
32. Conjugative and hyperconjugative effects
33. Multi-electron coordination
34. Vertical trends in transition metal bonding
35. Summary
Part V. Supramolecular Bonding
36. Introductory overview of intermolecular forces
37. Hydrogen bonding
38. Charge transfer complexes
39. Transition state species
40. Coupling of intra- and intermolecular interactions
41. Summary
Appendices.
‘The authors are clearly leaders in the field. … the book is well-written with vast numbers of illustrations as well as very useful worked examples. The impressive level of detail for individual systems can sometimes mask the underlying story, but salvation usually comes in the form of incisive summaries at the end of various major sections. This graduate-level book will be particularly useful to those who wish to understand NBO-based arguments presented in the literature and it is likely to be an invaluable resource for anyone who runs, or wishes to run, NBO analysis for themselves.‘ Chemistry World
'… the authors present some of the most intuitive classical concepts of quantum chemistry in an updated and transparent fashion … The book also contains an interesting discussion of hydrogen-bonding, which may in particular be recommended to biochemists. … definitely requires a careful study … chapter after chapter. The reward will be a deep immersion into the world of modern chemical bonding theory, illustrated for a large number of model systems, and supplemented by carefully worked out examples. … recommended for students and researchers in solid-state physics and materials science.' ChemPhysChem