Accurate Molecular Structures: Their Determination and Importance

by Aldo Domenicano, Istvïn Hargittai

Overview

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 initio molecular 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.

Product Details

ISBN-13:	9780198555568
Publisher:	International Union of Crystallography
Publication date:	04/23/1992
Series:	International Union of Crystallography Monographs on Crystallography , #1
Pages:	602
Product dimensions:	6.38(w) x 9.50(h) x 1.49(d)

About the Author

University of L'Aquila

Eotvos University, Budapest

Table of Contents

1. Structural Chemistry, Massimo Simonetta and Angela Gavezzotti2. The Potential Energy Surface and the Meaning of Internuclear Distances, Kozo Kuchitsu3. Reliability of Structure Determinations by Microwave Spectroscopy, Bouke P. van Eijck4. Determination of Accurate Molecular Structure by Vibration-Rotation Spectroscopy, Georges Craner5. Gas-phase Electron Diffraction, Istvan Hargittai6. X-ray Crystallography: An Introduction, Jenny P. Glusker and Aldo Domenicano7. Measurement of Accurate Bragg Intensities, Paul Seiler8. Diffraction Studies of Molecular Motion in Crystals, Kenneth N. Trueblood9. Lattice-dynamical Interpretation of Crystallographic Thermal Parameters, Carlo M. Gramaccioli10. The Role of Electron Density in X-ray Crystallography, Fred L. Hirschfeld11. Accurate Crystal Structure Analysis by Neuron Diffraction, Georges A. Jeffrey12. Nuclear Magnetic Resonance Spectroscopy and Precise Molecular Geometries, Peter Diehl13. Quantum Mechanical Determination of Static and Dynamic Structure, James E. Boggs14. Molecular Mechanics, Norman L. Allinger15. Crystallographic Databases: Retrieval and Analysis of Precise Structural Information From the Cambridge Structural Database, Frank H. Allen16. The Importance of Accurate Structure Determination in Organic Chemistry, Georges Wipff and Stephane Boudon17. Structure Correlations, Reaction Pathways and Energy Surfaces for Chemical Reactions, Valeria Ferretti and Katharina C. Dubler-Steudle and Hans-Beat Burgi18. Structural Substituent Effects in Benzene Derivatives, Aldo Domenicano19. Effect of Crystal Environment on Molecular Structures, Joel Bernstein20. The Importance of Accurate Structure Determination in Inorganic Chemistry, Jeremy K. Burdett