Accurate Molecular Structures Their Determination and Importance [Hardcover]

Modern experimental and computational techniques are capable of determining bond lengths and angles with precisions of a few thousandths of an angstrom and a few tenths of a degree. Such precisions are meaningful only if they are coupled with rigorous error analysis and careful evaluation of the physical meaning of the parameters. This book demonstrates the meaning and applicability of accurate structures and their variations following a rigorous exposure of the demands and caveats in their determination. It establishes guidelines for accuracy requirements in answering broadly varying questions in current chemical research. The 21 chapters by internationally recognized authors discuss the following topics: potential energy surfaces; microwave, infrared, and liquid crystal NMR spectroscopies; gas phase electron diffraction; X-ray and neutron crystallography; electron density studies;ab initiomolecular orbital methods and molecular mechanics calculations; the use of structural databases; applications to organic inorganic and organometallic chemistry; studies of reaction pathways; effects of substitution and crystal environment on molecular structure.

1. Structural Chemistry,Massimo Simonetta and Angela Gavezzotti
2. The Potential Energy Surface and the Meaning of Internuclear Distances,Kozo Kuchitsu
3. Reliability of Structure Determinations by Microwave Spectroscopy,Bouke P. van Eijck
4. Determination of Accurate Molecular Structure by Vibration-Rotation Spectroscopy,Georges Craner
5. Gas-phase Electron Diffraction,Istvan Hargittai
6. X-ray Crystallography: An Introduction,Jenny P. Glusker and Aldo Domenicano
7. Measurement of Accurate Bragg Intensities,Paul Seiler
8. Diffraction Studies of Molecular Motion in Crystals,Kenneth N. Trueblood
9. Lattice-dynamical Interpretation of Crystallographic Thermal Parameters,Carlo M. Gramaccioli
10. The Roll#$