Name: Applications of Topological Methods in Molecular Chemistry
ISBN: 978-3-319-29022-5

Editors:

Remi Chauvin⁰,
Christine Lepetit¹,
Bernard Silvi²,
…
Esmail Alikhani³

Remi Chauvin
1. LCC-CNRS, Toulouse, France
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Christine Lepetit
1. LCC-CNRS, Toulouse, France
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Bernard Silvi
1. Théorique, UMR 761, Laboratoire de Chimie, Paris, France
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Esmail Alikhani
1. CNRS/UPM, MONARIS UMR 8233 (LADIR + LM2N), Paris, France
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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)

Front Matter

Pages i-ix

PDF
Topological Approaches of the Bonding in Conceptual Chemistry
- Bernard Silvi, M. Esmail Alikhani, Christine Lepetit, Remi Chauvin
Pages 1-20
Topological Methods: Definition, State of the Art and Prospects
1. Front Matter
  
  Pages 21-21
  
  PDF
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
Topological Methods for the Characterization of Π-Electron Delocalization and Aromaticity
1. Front Matter
  
  Pages 295-295
  
  PDF
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
Topological Methods for the Characterization of Weak Bonding Interactions
1. Front Matter
  
  Pages 397-397
  
  PDF
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

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.

Keywords

Huckel Topology
Quantum Chemical Topology
The First Book to feature Complimentary Topological Methods
Discrete Topology
Graph Theory
Dynamic Field Theory

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+.

Bibliographic Information

Book Title: Applications of Topological Methods in Molecular Chemistry
Editors: Remi Chauvin, Christine Lepetit, Bernard Silvi, Esmail Alikhani
Series Title: Challenges and Advances in Computational Chemistry and Physics
DOI: https://doi.org/10.1007/978-3-319-29022-5
Publisher: Springer Cham
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer International Publishing Switzerland 2016
Hardcover ISBN: 978-3-319-29020-1Published: 02 May 2016
Softcover ISBN: 978-3-319-80474-3Published: 22 April 2018
eBook ISBN: 978-3-319-29022-5Published: 19 April 2016
Series ISSN: 2542-4491
Series E-ISSN: 2542-4483
Edition Number: 1
Number of Pages: IX, 586
Number of Illustrations: 167 b/w illustrations, 81 illustrations in colour
Topics: Theoretical and Computational Chemistry, Topology

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Table of contents (20 chapters)

Front Matter

Topological Methods: Definition, State of the Art and Prospects

Front Matter

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

Front Matter

Topological Methods for the Characterization of Weak Bonding Interactions

Front Matter

About this book

Keywords

Editors and Affiliations

LCC-CNRS, Toulouse, France

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

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

About the editors

Bibliographic Information

Buy it now

Buying options

Other ways to access

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