Eight chapters by leading researchers examine the use of ground-state experimental and calculational parameters to predict reactivity. Among the topics of discussion are high-resolution X-ray techniques and complimentary calculations to predict electrophilic and nucleophilic sites in molecules, how structural data can be used to assess reactivity in strained species, and how predictions on solid state structure may not apply to behavior in solution. The book also introduces the principles of designing high-energy explosives and explains their important molecular features. The techniques described in this book range from calculation, low and high resolution X-ray, NMR, UV, to photoelectron spectroscopy of matrix-isolated species.
Table of Contents
Bond Deviation Indices and Electrostatic Potentials of Some Strained Hydrocarbons and Their Derivatives. Experimental Measurements of Electron Density Distributions and Electrostatic Potentials. The Concept of Molecular Strain: Basic Principles, Utility, and Limitations. Twisted Bridgehead Bicyclic Lactams. Polar Effects on the Liability of Carbon-- Carbon Bonds. Resonance Structure Contributions Derived from the Experimental Geometry of Molecules. Molecular Aspects in Energetic Materials. Ultraviolet Photoelectron Spectroscopy and Matrix Isolation: A Combined Approach to the Study of Reactive Species.