The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design

ISBN-13: 9783527307487 / Angielski / Twarda / 2007 / 567 str.

Cherif F. Matta; Russell J. Boyd; Axel D. Becke

Opis

This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design.
The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.

Recenzje

" a handsome text that serves to create a one–stop reference point exploring the quantum theory of atoms and molecules in complete detail." ( Electric Review, May 2007)

Spis treści

An Introduction to the Quantum Theory of Atoms in Molecules (QTAIM) (Cherif F. Matta, Russell J. Boyd)
ADVANCES IN THEORY
The Lagrangian Approach to Chemistry (Richard F. W. Bader)
Atomic Response Properties (Todd A. Keith)
QTAIM Analysis of Raman Scattering Intensities: Insights into the Relationship between Molecular Structure and Electronic Charge Flow (Kathleen M. Gough, Richard Dawes, Jason R. Dwyer, Tammy L. Welshman)
Topological Atom–Atom Partitioning of Molecular Exchange Energy and its Multipolar Convergence (Michel Rafat, Paul L. A. Popelier)
The ELF Topological Analysis Contribution to Conceptual Chemistry and Phenomenological Models (Bernard Silvi, Ronald J. Gillespie)
SOLID STATE AND SURFACES
Solid State Applications of QTAIM and the Source Function: Molecular Crystals, Surfaces, Host–Guest Systems and Molecular Complexes (Carlo Gatti)
Topology and Properties of the Electron Density in Solids (Víctor Luaña, Miguel A. Blanco, Aurora Costales, Paula Mori–Sánchez, Angel Martín Pendás)
Atoms in Molecules Theory for Exploring the Nature of the Interaction between Molecules, Nanoparticles and Surfaces (Yosslen Aray, Jesus Rodriguez, David Vega)
EXPERIMENTAL ELECTRON DENSITIES AND BIOLOGICAL MOLECULES
Interpretation of the Experimental Electron Densities by Combination of the QTAIM and DFT (Vladimir G. Tsirelson)
Topological Analysis of Proteins as Derived from Medium an Hight Resolution Electron Density: Applications to Electrostatic Properties (Laurence Leherte, Benoît Guillot, Daniel P. Vercauteren, Virginie Pichon–Pesme, Christian Jelsch, Angélique Lagoutte, Claude Lecomte)
Fragment Transferability Studied Theoretically and Experimentally with QTAIM –
The Implications on Charge Density Studies and Invariom Modelling (Peter Luger, Birger Dittrich)
CHEMICAL BONDING AND REACTIVITY
Metal Involving Interactions: From "Chemical Categories" to QTAIM and Backwards (Piero Macchi, Angelo Sironi)
Application of the QTAIM in Organic Chemistry: Charge Distribution, Conformational Analysis and Molecular Interactions (Jesús Hernández–Trujillo, Fernando Cortés–Guzmán, Gabriel Cuevas)
Aromaticity Analysis by Means of the QTAIM (Eduard Matito, Jordi Poater, Miquel Solà)
Topological Properties of the Electron Distribution in Hydrogen Bonded Systems (Ignasi Mata, Ibon Alkorta, Enrique Espinosa, Elies Molins, José Elguero)
Interrelations between QTAIM and the Decomposition of the Interaction Energy –
Comparison of Different Kinds of Hydrogen Bonds (Slawomir J. Grabowski)
APPLICATION TO BIOLOGICAL SCIENCES AND DRUG–DESIGN
QTAIM in Drug Discovery and Protein Modelling (Nagamani Sukumar, Curt M. Breneman)
Fleshing–out Pharmacophores with Volume–Rendering of the Laplacian of the Charge Density and Hyperwall Visualization Technology (Preston J. MacDougall, Christopher E. Henze)

O autorze

Chérif F. Matta is an assistant professor of chemistry at Mount Saint Vincent University and an adjunct professor of chemistry at Dalhousie University, both in Halifax, Canada. He obtained his BSc from Alexandria University, Egypt, in 1987 and gained his PhD in theoretical chemistry from McMaster University, Hamilton, Canada in 2002. He was then a postdoctoral fellow at the University of Toronto, Canada, before being awarded an I. W. Killam Fellowship at Dalhousie University. Professor Matta has held the J. C. Polanyi Prize in Chemistry, two BioVision Next Fellowships, and a Chemistry Teaching Award, and has more than 40 papers and book chapters and two software programs to his credit. His research is in theoretical and computational chemistry with a focus on QTAIM and its applications.

Russell Boyd graduated from the University of British Columbia in chemistry in 1967, receiving his PhD in theoretical chemistry from McGill University in 1971. He subsequently went to Oxford University, UK, as a postdoctoral fellow, before returning to British Columbia with a Killam Postdoctoral Fellowship at the Department of Chemistry from 1973 to 1975. He then joined Dalhousie University, Halifax, where he held the Chair of Chemistry from 1992 to 2005 and became McLeod Chair in 2001. Professor Boyd has published about 200 papers in computational and theoretical chemistry. His current interests include the effects of radiation on DNA and proteins, the mechanism by which a leading anti–tumor drug cleaves DNA, and the design of catalysts.