This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.
Author(s): Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani (eds.)
Series: Challenges and Advances in Computational Chemistry and Physics 22
Edition: 1
Publisher: Springer International Publishing
Year: 2016
Language: English
Pages: IX, 586
Tags: Theoretical and Computational Chemistry; Topology
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
