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Full Description
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.
Contents
Part I. Topological Methods : Definition, State of the Art and Prospects.-
1. On quantum
chemical topology.- 2. Localization-Delocalization
and Electron Density-Weighted Connectivity Matrices: A Bridge Between the
Quantum Theory of Atoms in Molecules and Chemical Graph Theory.- 3. Extending the Topological Analysis and Seeking
the Real-Space Subsystems: The Case of Non-Coulombic Systems with Homogenous Potential
Energy Functions.- 4. Exploring Chemistry
Through the Source Function for the Electron and Spin Densities.- 5. Emergent Scalar and Vector Fields in Quantum
Chemical Topology.- 6. Topology
of Quantum Mechanical Current Density Vector
Fields Induced in a Molecule by Static Magnetic Perturbations.- 7.
Topological Analysis of the Fukui
Function.- 8. Topological Tools for the Study of Families of Reaction Mechanisms: the
Fundamental Groups of Potential Surfaces in the Universal Molecule Context.- 9.
Quantum Chemical Topology
Approach for Dissecting Chemical Structure and Reactivity.- Part II. Topological Methods for the Characterization of π-Electron Delocalization
and Aromaticity.- 10. Paradise Lost - π-Electron Conjugation in Homologs and
Derivatives of Perylene.- 11. Rules
of Aromaticity.- 12. Localized Structures
at the Hückel Level, a Hückel-Derived Valence Bond Method.- 13. Magnetic Properties of Conjugated Hydrocarbons
from Topological Hamiltonians.- Part III. Topological Methods for the Characterization of Weak Bonding Interactions.-
14. What Can be Learnt from a Location of Bond Paths
and from Electron Density Distribution?.- 15. Following Halogen Bonds Formation with Bader's
Atoms-in-Molecules Theory.- 16. Charge Transfer in Beryllium Bonds and
Cooperativity of Beryllium and Halogen Bonds.- 17. A Complete NCI Perspective: From New Bonds to
Reactivity.- 18. 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).- 19.
Quantum Chemical Topology in the Field
of Quasirelativistic Quantum Calculations.
