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Applications of Topological Methods in Molecular Chemistry de Remi Chauvin

Applications of Topological Methods in Molecular Chemistry: Challenges and Advances in Computational Chemistry and Physics, cartea 22

Editat de Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani
en Limba Engleză Hardback – 2 mai 2016
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.
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Specificații

ISBN-13: 9783319290201
ISBN-10: 3319290207
Pagini: 600
Ilustrații: IX, 586 p. 248 illus., 81 illus. in color.
Dimensiuni: 155 x 235 x 35 mm
Greutate: 1.28 kg
Ediția:1st ed. 2016
Editura: Springer International Publishing
Colecția Springer
Seria Challenges and Advances in Computational Chemistry and Physics

Locul publicării:Cham, Switzerland

Public țintă

Research

Cuprins

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 π-Electron Delocalizationand Aromaticity.- 10. Paradise Lost - π-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.
 

Notă biografică

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+.

Textul de pe ultima copertă

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.

Caracteristici

The first book to feature complimentary topological methods International array of contributors are leaders in their research area Enriches understanding of topological analysis Includes supplementary material: sn.pub/extras