Applications of Topological Methods in Molecular Chemistry

ISBN-13: 9783319290201 / Angielski / Twarda / 2016 / 586 str.

Remi Chauvin; Christine Lepetit; Bernard Silvi

Opis

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.

Spis treści

Part I. Topological Methods : Definition, State of the Art and Prospects.- 1) Paul Popelier, On quantum chemical topology.- 2) Chérif F. Matta, Ismat Sumar, Ronald Cook, and Paul W. Ayers, Localization-Delocalization and Electron Density-Weighted Connectivity Matrices: A Bridge Between the Quantum Theory of Atoms in Molecules and Chemical Graph Theory.- 3) Shant Shahbazian, Extending the Topological Analysis and Seeking the Real-Space Subsystems: The Case of Non-Coulombic Systems with Homogenous Potential Energy Functions.- 4) Carlo Gatti, Ahmed M. Orlando, Emanuele Monza and Leonardo Lo Presti, Exploring Chemistry Through the Source Function for the Electron and Spin Densities.- 5) A. Martın Pendas, E. Francisco, A. Gallo Bueno, J. M. Guevara Vela, and A. Costal, Emergent Scalar and Vector Fields in Quantum Chemical Topology.- 6) Paolo Lazzeretti, Topology of Quantum Mechanical Current Density Vector Fields Induced in a Molecule by Static Magnetic Perturbations.- 7) P. Fuentealba, C. Cardenas, R. Pino-Rios and W. Tiznado, Topological Analysis of the Fukui Function.- 8) Paul G. Mezey, Topological Tools for the Study of Families of Reaction Mechanisms: the Fundamental Groups of Potential Surfaces in the Universal Molecule Context.- 9) Juan Andrés, Lourdes Gracia, Patricio González-Navarrete, and Vicent S. Safont, Quantum Chemical Topology Approach for Dissecting Chemical Structure and Reactivity.- Part II. Topological Methods for the Characterization of π-Electron Delocalization and Aromaticity.- 10) I. Gutman and S. Radenkovic, Paradise Lost - π-Electron Conjugation in Homologs and Derivatives of Perylene.- 11) F. Feixas, E. Matito, J. Poater and M. Solà, Rules of Aromaticity.- 12) Yannick Carissan, Nicolas Goudard, Denis Hagebaum-Reignier, Stéphane Humbel, Localized Structures at the Hückel Level, a Hückel-Derived Valence Bond Method.- 13) Jean-Paul Malrieu, Nicolas Ferré and Nathalie Guihéry, Magnetic Properties of Conjugated Hydrocarbons from Topological Hamiltonians.- Part III. Topological Methods for the Characterization of Weak Bonding Interactions.- 14) Slawomir Grabowski, What Can be Learnt from a Location of Bond Paths and from Electron Density Distribution?.- 15) Laurent Joubert and Vincent Tognetti, Following Halogen Bonds Formation with Bader’s Atoms-in-Molecules Theory.- 16) Kateryna Mykolayivna-Lemishko, Giovanni Bistoni, Leonardo Belpassi, Francesco Tarantelli, M. Merced Montero-Campillo and Manuel Yáñez, Charge Transfer in Beryllium Bonds and Cooperativity of Beryllium and Halogen Bonds.- 17) Christophe Narth, Zeina Maroun, Roberto A. Boto, Robin Chaudret, Marie-Laure Bonnet, Jean-Philip Piquemal and Julia Contreras-Garcıa, A Complete NCI Perspective: From New Bonds to Reactivity.- 18) Slawomir Berski and Agnieszka J. Gordon, 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).- 19) Mohamed Amaouch, Eric Renault, Gilles Montavon, Nicolas Galland and Julien Pilmé, Quantum Chemical Topology in the Field of Quasirelativistic Quantum Calculations.

O autorze

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+.

Blurb

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.