Applications of Topological Methods in Molecular Chemistry

Front Matter....Pages i-ix
Topological Approaches of the Bonding in Conceptual Chemistry....Pages 1-20
Front Matter....Pages 21-21
On Quantum Chemical Topology....Pages 23-52
Localization-Delocalization Matrices and Electron Density-Weighted Adjacency/Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory....Pages 53-88
Extending the Topological Analysis and Seeking the Real-Space Subsystems in Non-Coulombic Systems with Homogeneous Potential Energy Functions....Pages 89-100
Exploring Chemistry Through the Source Function for the Electron and the Electron Spin Densities....Pages 101-129
Emergent Scalar and Vector Fields in Quantum Chemical Topology....Pages 131-150
Topology of Quantum Mechanical Current Density Vector Fields Induced in a Molecule by Static Magnetic Perturbations....Pages 151-226
Topological Analysis of the Fukui Function....Pages 227-241
Topological Tools for the Study of Families of Reaction Mechanisms: The Fundamental Groups of Potential Surfaces in the Universal Molecule Context....Pages 243-255
Quantum Chemical Topology Approach for Dissecting Chemical Structure and Reactivity....Pages 257-294
Front Matter....Pages 295-295
Paradise Lost—π-Electron Conjugation in Homologs and Derivatives of Perylene....Pages 297-320
Rules of Aromaticity....Pages 321-335
Localized Structures at the Hückel Level, a Hückel-Derived Valence Bond Method....Pages 337-360
Magnetic Properties of Conjugated Hydrocarbons from Topological Hamiltonians....Pages 361-395
Front Matter....Pages 397-397
What Can Be Learnt from a Location of Bond Paths and from Electron Density Distribution....Pages 399-433
Following Halogen Bonds Formation with Bader’s Atoms-in-Molecules Theory....Pages 435-459
Charge Transfer in Beryllium Bonds and Cooperativity of Beryllium and Halogen Bonds. A New Perspective....Pages 461-489
A Complete NCI Perspective: From New Bonds to Reactivity....Pages 491-527
Diversity of the Nature of the Nitrogen-Oxygen Bond in Inorganic and Organic Nitrites in the Light of Topological Analysis of Electron Localisation Function (ELF)....Pages 529-551
Quantum Chemical Topology in the Field of Quasirelativistic Quantum Calculations....Pages 553-582
Back Matter....Pages 583-586