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Applications of Topological Methods in Molecular Chemistry

  • Book
  • © 2016

Overview

Editors:
  1. Remi Chauvin

    1. LCC-CNRS, Toulouse, France

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    You can also search for this editor in PubMed   Google Scholar

  2. Christine Lepetit

    1. LCC-CNRS, Toulouse, France

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  3. Bernard Silvi

    1. Théorique, UMR 761, Laboratoire de Chimie, Paris, France

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    You can also search for this editor in PubMed   Google Scholar

  4. Esmail Alikhani

    1. CNRS/UPM, MONARIS UMR 8233 (LADIR + LM2N), Paris, France

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    You can also search for this editor in PubMed   Google Scholar

  • 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

Part of the book series: Challenges and Advances in Computational Chemistry and Physics (COCH, volume 22)

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Table of contents (20 chapters)

  1. Front Matter

    Pages i-ix
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  2. Topological Approaches of the Bonding in Conceptual Chemistry

    • Bernard Silvi, M. Esmail Alikhani, Christine Lepetit, Remi Chauvin
    Pages 1-20

  3. Topological Methods: Definition, State of the Art and Prospects

    1. Front Matter

      Pages 21-21
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    2. On Quantum Chemical Topology

      • Paul L A Popelier
      Pages 23-52

    3. Localization-Delocalization Matrices and Electron Density-Weighted Adjacency/Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory

      • Chérif F. Matta, Ismat Sumar, Ronald Cook, Paul W. Ayers
      Pages 53-88

    4. Extending the Topological Analysis and Seeking the Real-Space Subsystems in Non-Coulombic Systems with Homogeneous Potential Energy Functions

      • Shant Shahbazian
      Pages 89-100

    5. Exploring Chemistry Through the Source Function for the Electron and the Electron Spin Densities

      • Carlo Gatti, Ahmed M. Orlando, Emanuele Monza, Leonardo Lo Presti
      Pages 101-129

    6. Emergent Scalar and Vector Fields in Quantum Chemical Topology

      • A. Martín Pendás, E. Francisco, A. Gallo Bueno, J. M. Guevara Vela, A. Costales
      Pages 131-150

    7. Topology of Quantum Mechanical Current Density Vector Fields Induced in a Molecule by Static Magnetic Perturbations

      • P. Lazzeretti
      Pages 151-226

    8. Topological Analysis of the Fukui Function

      • P. Fuentealba, C. Cardenas, R. Pino-Rios, W. Tiznado
      Pages 227-241

    9. Topological Tools for the Study of Families of Reaction Mechanisms: The Fundamental Groups of Potential Surfaces in the Universal Molecule Context

      • Paul G. Mezey
      Pages 243-255

    10. Quantum Chemical Topology Approach for Dissecting Chemical Structure and Reactivity

      • Juan Andrés, Lourdes Gracia, Patricio González-Navarrete, Vicent S. Safont
      Pages 257-294

  4. Topological Methods for the Characterization of Π-Electron Delocalization and Aromaticity

    1. Front Matter

      Pages 295-295
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    2. Paradise Lost—π-Electron Conjugation in Homologs and Derivatives of Perylene

      • Ivan Gutman, Slavko Radenković
      Pages 297-320

    3. Rules of Aromaticity

      • Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà
      Pages 321-335

    4. Localized Structures at the Hückel Level, a Hückel-Derived Valence Bond Method

      • Yannick Carissan, Nicolas Goudard, Denis Hagebaum-Reignier, Stéphane Humbel
      Pages 337-360

    5. Magnetic Properties of Conjugated Hydrocarbons from Topological Hamiltonians

      • Jean-Paul Malrieu, Nicolas Ferré, Nathalie Guihéry
      Pages 361-395

  5. Topological Methods for the Characterization of Weak Bonding Interactions

    1. Front Matter

      Pages 397-397
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    2. What Can Be Learnt from a Location of Bond Paths and from Electron Density Distribution

      • Sławomir J. Grabowski
      Pages 399-433

    3. Following Halogen Bonds Formation with Bader’s Atoms-in-Molecules Theory

      • Vincent Tognetti, Laurent Joubert
      Pages 435-459
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Keywords

About this book

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.

Editors and Affiliations

  • LCC-CNRS, Toulouse, France

    Remi Chauvin, Christine Lepetit

  • Théorique, UMR 761, Laboratoire de Chimie, Paris, France

    Bernard Silvi

  • CNRS/UPM, MONARIS UMR 8233 (LADIR + LM2N), Paris, France

    Esmail Alikhani

About the editors

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+.

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