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Alikhani, Esmail

Applications of Topological Methods in Molecular Chemistry

Alikhani, Esmail - Applications of Topological Methods in Molecular Chemistry, ebook

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ISBN: 9783319290225
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Table of contents

1. Topological Approaches of the Bonding in Conceptual Chemistry
Bernard Silvi, M. Esmail Alikhani, Christine Lepetit, Remi Chauvin

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

2. On Quantum Chemical Topology
Paul L A Popelier

3. Localization-Delocalization Matricesand 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

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

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

6. Emergent Scalar and Vector Fields in Quantum Chemical Topology
A. Martín Pendás, E. Francisco, A. Gallo Bueno, J. M. Guevara Vela, A. Costales

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

8. Topological Analysis of the Fukui Function
P. Fuentealba, C. Cardenas, R. Pino-Rios, W. Tiznado

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

10. Quantum Chemical Topology Approach for Dissecting Chemical Structure and Reactivity
Juan Andrés, Lourdes Gracia, Patricio González-Navarrete, Vicent S. Safont

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

11. Paradise Lost—π-Electron Conjugation in Homologs and Derivatives of Perylene
Ivan Gutman, Slavko Radenković

12. Rules of Aromaticity
Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà

13. Localized Structures at the Hückel Level, a Hückel-Derived Valence Bond Method
Yannick Carissan, Nicolas Goudard, Denis Hagebaum-Reignier, Stéphane Humbel

14. Magnetic Properties of Conjugated Hydrocarbons from Topological Hamiltonians
Jean-Paul Malrieu, Nicolas Ferré, Nathalie Guihéry

Part III. Topological Methods for the Characterization of Weak Bonding Interactions

15. What Can Be Learnt from a Location of Bond Paths and from Electron Density Distribution
Sławomir J. Grabowski

16. Following Halogen Bonds Formation with Bader’s Atoms-in-Molecules Theory
Vincent Tognetti, Laurent Joubert

17. Charge Transfer in Beryllium Bonds and Cooperativity of Beryllium and Halogen Bonds. A New Perspective
Kateryna Mykolayivna Lemishko, Giovanni Bistoni, Leonardo Belpassi, Francesco Tarantelli, M. Merced Montero-Campillo, Manuel Yáñez

18. A Complete NCI Perspective: From New Bonds to Reactivity
Christophe Narth, Zeina Maroun, Roberto A. Boto, Robin Chaudret, Marie-Laure Bonnet, Jean-Philip Piquemal, Julia Contreras-García

19. 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)
Slawomir Berski, Agnieszka J Gordon

20. Quantum Chemical Topology in the Field of Quasirelativistic Quantum Calculations
Mohamed Amaouch, Eric Renault, Gilles Montavon, Nicolas Galland, Julien Pilmé

Keywords: Chemistry, Theoretical and Computational Chemistry, Topology

Editor
 
 
 
Publisher
Springer
Publication year
2016
Language
en
Edition
1
Series
Challenges and Advances in Computational Chemistry and Physics
Category
Natural Sciences
Format
Ebook
eISBN (PDF)
9783319290225
Printed ISBN
978-3-319-29020-1

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