Complementary Bonding Analysis

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. Preface Contents Part I: The importance of chemical bonding concepts 1 Introduction to complementary bonding analysis 2 Chemical concepts of bonding and current research problems, or: Why should we bother to engage in chemical bonding analysis? Part II: Bonding descriptors from quantum chemistry 3 Quantum theory of atoms in molecules and the AIMAll software 4 Electron localizability indicator and bonding analysis with DGrid 5 Is there a unique way of localizing molecular orbitals, and why not 6 Natural bond orbital theory: Discovering chemistry with NBO7 7 Valence bond theory with XMVB 8 Energy decomposition analysis in the context of quantitative molecular orbital theory Part III: Bonding descriptors from quantum crystallography 9 Introduction to quantum crystallography 10 Multipole modeling with MoPro and XD 11 X-ray constrained wavefunction analysis with Tonto 12 Introduction to noncovalent interactions 13 Beyond Hirshfeld surface analysis: Interaction energies, energy frameworks and lattice energies with CrystalExplorer 14 Visualizing non-covalent interactions with NCIPLOT Appendix Index Erratum to: Chapter 2 Chemical concepts of bonding and current research problems, or: Why should we bother to engage in chemical bonding analysis? By Dietmar Stalke