Accurate Molecular Structures: Their Determination and Importance

Accurate Molecular Structures: Their Determination and Importance

by Aldo Domenicano, Istvan Hargittai
     
 

ISBN-10: 0198555563

ISBN-13: 9780198555568

Pub. Date: 03/28/1992

Publisher: Oxford University Press, USA

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

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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.

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Product Details

ISBN-13:
9780198555568
Publisher:
Oxford University Press, USA
Publication date:
03/28/1992
Series:
International Union of Crystallography Monographs on Crystallography Series, #1
Pages:
608
Product dimensions:
6.38(w) x 9.50(h) x 1.48(d)

Table of Contents

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 Role of Electron Density in X-ray Crystallography, Fred L. Hirschfeld
11. Accurate Crystal Structure Analysis by Neuron Diffraction, Georges A. Jeffrey
12. Nuclear Magnetic Resonance Spectroscopy and Precise Molecular Geometries, Peter Diehl
13. Quantum Mechanical Determination of Static and Dynamic Structure, James E. Boggs
14. Molecular Mechanics, Norman L. Allinger
15. Crystallographic Databases: Retrieval and Analysis of Precise Structural Information From the Cambridge Structural Database, Frank H. Allen
16. The Importance of Accurate Structure Determination in Organic Chemistry, Georges Wipff and Stephane Boudon
17. Structure Correlations, Reaction Pathways and Energy Surfaces for Chemical Reactions, Valeria Ferretti and Katharina C. Dubler-Steudle and Hans-Beat Burgi
18. Structural Substituent Effects in Benzene Derivatives, Aldo Domenicano
19. Effect of Crystal Environment on Molecular Structures, Joel Bernstein
20. The Importance of Accurate Structure Determination in Inorganic Chemistry, Jeremy K. Burdett

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