Grabowsky S. Complementary Bonding Analysis 2021

Textbook in PDF format

As chemical bonds are not observable, there are various theories and models for their description. This book presents a selection of conceptually very different and historically competing views on chemical bonding analysis from quantum chemistry and quantum crystallography. It not only explains the principles and theories behind the methods, but also provides practical examples of how to derive bonding descriptors with modern software and of how to interpret them.
Presentation of some of the most important methods for chemical bonding analysis.
Discussion of concepts from computation and experiment related to today‘s research.
Many examples for using free software and tools.
Introduction to complementary bonding analysis
Chemical concepts of bonding and current research problems, or: Why should we bother to engage in chemical bonding analysis?
Quantum theory of atoms in molecules and the AIMAll software
Electron localizability indicator and bonding analysis with DGrid
Is there a unique way of localizing molecular orbitals, and why not
Natural bond orbital theory: Discovering chemistry with NBO7
Valence bond theory with XMVB
Energy decomposition analysis in the context of quantitative molecular orbital theory
Introduction to quantum crystallography
Multipole modeling with MoPro and XD
X-ray constrained wavefunction analysis with Tonto
Introduction to noncovalent interactions
Beyond Hirshfeld surface analysis: Interaction energies, energy frameworks and lattice energies with CrystalExplorer
Visualizing non-covalent interactions with NCIPLOT