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

by ; ; ;
Edition: 1st
Format: Hardcover
Pub. Date: 2007-04-09
Publisher(s): Wiley-VCH
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Summary

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.

Author Biography

Ch+¬rif 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 has held the Chair of Chemistry since 1992 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.

Table of Contents

Foreword
Preface
List of Abbreviations
Appearing in this Volume
List of Contributors
An Introduction to the Quantum Theory of Atoms in Molecules
Introduction
The Topology of the Electron Density
The Topology of the Electron Density Dictates the Form of Atoms in Molecules
The Bond and Virial Paths, and the Molecular and Virial Graphs
The Atomic Partitioning of Molecular Properties
The Nodal Surface in the Laplacian as the Reactive Surface of a Molecule
Bond Properties
Atomic Properties
"Practical" Uses and Utility of QTAIM Bond and Atomic Properties
Steps of a Typical QTAIM Calculation
References
Advances in Theory
The Lagrangian Approach to Chemistry
Introduction
The Lagrangian Approach
The Action Principle in Quantum Mechanics
From Schr??dinger to Schwinger
Molecular Structure and Structural Stability
Reections and the Future
References
Atomic Response Properties
Introduction
Apparent Origin-dependence of Some Atomic Response Properties
Bond Contributions to "Null" Molecular Properties
Bond Contributions to Atomic Charges in Neutral Molecules
Atomic Contributions to Electric Dipole Moments of Neutral Molecules
Atomic Contributions to Electric Polarizabilities
Atomic Contributions to Vibrational Infrared Absorption Intensities
Atomic Nuclear Virial Energies
Atomic Contributions to Induced Electronic Magnetic Dipole Moments
Atomic Contributions to Magnetizabilities of Closed-Shell Molecules
References
QTAIM Analysis of Raman Scattering Intensities: Insights into the Relationship Between Molecular Structure and Electronic Charge Flow
Introduction
Background to the Problem
Methodology
Speci.c Examples of the Use of AIM2000 Software to Analyze Raman Intensities
Patterns in I? That Are Discovered Through QTAIM
Patterns in qa/qr CH That Apply Across Di.erent Structures, Conformations, Molecular Types: What is Transferable?
What Can We Deduce From Simple Inspection of delta;alpha;/delta;r CH and delta;alpha;/delta;r CC From Gaussian?
Conclusion
References
Topological Atom-Atom Partitioning of Molecular Exchange Energy and its Multipolar Convergence
Introduction
Theoretical Background
Details of Calculations
Results and Discussion
Conclusion
References
The ELF Topological Analysis Contribution to Conceptual Chemistry and Phenomenological Models
Introduction
Why ELF and What is ELF?
Concepts from the ELF Topology
VSEPR Electron Domains and the Volume of E
Table of Contents provided by Publisher. All Rights Reserved.

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