Accurate Molecular Structures: Their Determination and Importance

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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

Meet the Author

University of L'Aquila

Eotvos University, Budapest

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Table of Contents

List of contributors
1 Structural chemistry 1
2 The potential energy surface and the meaning of internuclear distances 14
3 Reliability of structure determinations by microwave spectroscopy 47
4 Determination of accurate molecular structure by vibration-rotation spectroscopy 65
5 Gas-phase electron diffraction 95
6 X-ray crystallography: an introduction 126
7 Measurement of accurate Bragg intensities 170
8 Diffraction studies of molecular motion in crystals 199
9 Lattice-dynamical interpretation of crystallographic thermal parameters 220
10 The role of electron density in X-ray crystallography 237
11 Accurate crystal structure analysis by neutron diffraction 270
12 Nuclear magnetic resonance spectroscopy and accurate molecular geometry 299
13 Quantum mechanical determination of static and dynamic structure 322
14 Molecular mechanics 336
15 Crystallographic databases: retrieval and analysis of precise structural information from the Cambridge Structural Database 355
16 The importance of accurate structure determination in organic chemistry 379
17 Structure correlations, reaction pathways, and energy surfaces for chemical reactions 412
18 Structural substituent effects in benzene derivatives 437
19 Effect of crystal environment on molecular structure 469
20 The importance of accurate structure determination in inorganic chemistry 498
21 Structural variability in metal cluster compounds 530
Author index 555
Formula index 573
Subject index 576
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