Applications of Topological Methods in Molecular Chemistry

Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani (Herausgeber)

Buch | Hardcover

IX, 586 Seiten

2016 | 1st ed. 2016
Springer International Publishing (Verlag)
978-3-319-29020-1 (ISBN)

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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.

Prof. Dr.Remi CHAUVIN - Professor at the University Paul Sabatier (UPS, Toulouse 3). - 133 publications (including 5 proceedings and flash infos) - 4 book chapters. - 4 patents. - AERES ranking of the research group at LCC (march 2010): A+.

Part I. Topological Methods : Definition, State of the Art and Prospects.-1. On quantumchemical topology.- 2. Localization-Delocalizationand Electron Density-Weighted Connectivity Matrices: A Bridge Between theQuantum Theory of Atoms in Molecules and Chemical Graph Theory.- 3. Extending the Topological Analysis and Seekingthe Real-Space Subsystems: The Case of Non-Coulombic Systems with Homogenous PotentialEnergy Functions.- 4. Exploring ChemistryThrough the Source Function for the Electron and Spin Densities.- 5. Emergent Scalar and Vector Fields in QuantumChemical Topology.- 6. Topologyof Quantum Mechanical Current Density VectorFields Induced in a Molecule by Static Magnetic Perturbations.- 7.Topological Analysis of the FukuiFunction.- 8. Topological Tools for the Study of Families of Reaction Mechanisms: theFundamental Groups of Potential Surfaces in the Universal Molecule Context.- 9.Quantum Chemical TopologyApproach for Dissecting Chemical Structure and Reactivity.- Part II. Topological Methods for the Characterization of pi-Electron Delocalizationand Aromaticity.- 10. Paradise Lost - pi-Electron Conjugation in Homologs andDerivatives of Perylene.- 11. Rulesof Aromaticity.- 12. Localized Structuresat the Hückel Level, a Hückel-Derived Valence Bond Method.- 13. Magnetic Properties of Conjugated Hydrocarbonsfrom Topological Hamiltonians.- Part III. Topological Methods for the Characterization of Weak Bonding Interactions.-14. What Can be Learnt from a Location of Bond Pathsand from Electron Density Distribution?.- 15. Following Halogen Bonds Formation with Bader'sAtoms-in-Molecules Theory.- 16. Charge Transfer in Beryllium Bonds andCooperativity of Beryllium and Halogen Bonds.- 17. A Complete NCI Perspective: From New Bonds toReactivity.- 18. Diversity ofthe Nature of the Nitrogen-Oxygen Bond in Inorganic and Organic Nitrites in theLight of Topological Analysis of Electron Localisation Function (ELF).- 19.Quantum Chemical Topology in the Fieldof Quasirelativistic Quantum Calculations.

Erscheinungsdatum	08.10.2016
Reihe/Serie	Challenges and Advances in Computational Chemistry and Physics
Zusatzinfo	IX, 586 p. 248 illus., 81 illus. in color.
Verlagsort	Cham
Sprache	englisch
Maße	155 x 235 mm
Themenwelt	Mathematik / Informatik ► Mathematik ► Geometrie / Topologie
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
Schlagworte	Chemistry and Materials Science • discrete topology • Dynamic Field Theory • graph theory • Huckel Topology • Quantum Chemical Topology • The First Book to feature Complimentary Topologica • The First Book to feature Complimentary Topological Methods • theoretical and computational chemistry • Topology
ISBN-10	3-319-29020-7 / 3319290207
ISBN-13	978-3-319-29020-1 / 9783319290201
Zustand	Neuware