$Single Crystal Neutron Diffraction From Molecular Materials : Series on Neutron Techniques and Applications , Vol 2 - Chick C. Wilson$

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Single Crystal Neutron Diffraction From Molecular Materials

By: Chick C. Wilson

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Hardcover | 31 December 1999

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Hardcover
384 Pages

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22.86 x 16.51 x 3.18

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This important book presents a comprehensive account of the techniques and applications of single crystal neutron diffraction in the area of chemical crystallography and molecular structure. Beginning with a brief description of the general principles and the reasons for choosing the technique - the "why" - the book covers the methods for both the production of neutrons and the measurement of their scattering by molecular crystals - the "how" - followed by a detailed survey of past, present and future applications - the "what". The coverage of both steady state and pulsed neutron sources and instrumentation is extensive, while the survey of applications is the most comprehensive yet undertaken. The book endeavours to show why the technique is an essential method for studying areas as diverse as hydrogen bonding and weak interactions, organometallics, supramolecular chemistry and crystal engineering, metal hydrides, charge density and pharmaceuticals. It is an ideal reference source for the research worker interested in using neutron diffraction to study the structure of molecules.

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Non-Fiction Science Chemistry Crystallography Medicine Medicine in General Physical Chemistry Physics Atomic & Molecular Physics Booktopia Publisher Services World Scientific Publishing

Foreword	p. v
Acknowledgements	p. xiii
Crystallography and the Importance of Structural Information	p. 1
Single crystal diffraction--the basics	p. 1
The crystal	p. 1
The diffraction pattern	p. 7
Measuring the diffraction pattern	p. 12
Defining the molecular structure	p. 14
Thermal motion and disorder in crystallography	p. 14
Good crystallographic order	p. 15
Thermal vibrational disorder	p. 15
Static disorder	p. 16
Thermal parameters and their chemical and physical importance	p. 16
Chemical information from neutron crystallography	p. 22
Examples	p. 24
Areas of impact	p. 27
Hydrogen bonding interactions	p. 28
Biology - structure and function	p. 31
Practical aspects of single crystal neutron diffraction experiments	p. 32
Obtaining the sample	p. 32
Collecting the data	p. 33
Data resolution - desired and accessible	p. 34
Solving the structure	p. 35
Completing the structure - Fourier maps	p. 37
Refining the structure	p. 39
Summary	p. 41
References	p. 42
Neutron Scattering	p. 53
Neutrons and their characteristics	p. 53
Neutron production	p. 57
The development of reactor sources	p. 59
The development of spallation sources	p. 60
The characteristics of neutron sources	p. 62
Reactor sources	p. 62
Spallation sources	p. 63
Moderation	p. 64
Two neutron sources	p. 65
The ILL reactor source	p. 65
The ISIS pulsed spallation neutron source	p. 67
Neutron detection	p. 69
Gas detectors	p. 70
Scintillator detectors	p. 70
Area neutron detectors	p. 71
Image plates and Charge Coupled Devices (CCDs)	p. 72
The complementarity of X-rays and neutrons in single crystal diffraction	p. 74
Joint X-ray and neutron methods	p. 75
Joint X+N refinements	p. 75
The accuracy of X-ray and neutron determinations	p. 77
Improving joint determinations: non-spherical X-ray form factors	p. 78
Multipole refinement of X-ray data	p. 79
Requirements for successful studies using both X-ray and neutron data	p. 79
Other methods in neutron scattering	p. 81
References	p. 81
Techniques for Single Crystal Neutron Diffraction	p. 86
Single crystal diffractometers	p. 86
Basic principles of single crystal diffractometers	p. 87
Automatic diffractometry	p. 90
Data collection and intensity extraction	p. 91
Basic procedures for single crystal data collection	p. 91
Choice of scans for data collection	p. 95
Peak Integration	p. 97
Over-determination of data sets	p. 99
Data reduction and correction	p. 102
Normalisation	p. 102
Absorption corrections	p. 102
Extinction corrections	p. 105
Thermal diffuse scattering	p. 107
Laue methods	p. 108
Time-of-flight Laue methods	p. 109
The hedgehog detector	p. 110
Structure solution from single crystal neutron data	p. 111
Determination of absolute configuration	p. 112
Structure refinement	p. 114
Constrained refinements	p. 114
Scattering length refinements	p. 117
Hydrogen isotope effects on crystal structure	p. 119
Comparing data sets and refinements: Half-normal probability plots and significance tests	p. 121
Sample Environment	p. 122
Low temperature devices for single crystal neutron diffraction	p. 123
Calibrating data collection temperatures	p. 124
Choosing and reaching data collection temperatures	p. 124
Crystal sizes for single crystal neutron diffraction	p. 126
Molecular structures and neutron single crystal diffraction	p. 127
References	p. 128
Review of Applications I: The Accurate Location of Atoms	p. 142
Accurate and complete molecular geometry	p. 142
Chemical structure and tautomeric form	p. 143
Proton transfer and disorder	p. 147
Correcting bond lengths for thermal motion effects	p. 147
Comparing atomic positions from X-ray and neutron data	p. 150
Less well justified bond length corrections	p. 153
Molecular conformation	p. 154
The van der Waals and electrostatic surfaces of molecules	p. 155
Hydrogen atom location in metal complexes: hydride and other ligands	p. 159
First Row metal compounds	p. 160
Second Row metal compounds	p. 164
Third Row metal compounds	p. 168
Fourth Row metal compounds	p. 179
Di-hydrogen ligands	p. 180
Agostic interactions	p. 182
Combined X-ray and neutron studies	p. 185
Deformation and difference density studies	p. 186
Biological structures	p. 188
Location of hydrogen atoms	p. 189
Solvent structure	p. 190
Hydrogen exchange	p. 191
Low resolution studies	p. 191
Other biologically relevant molecules	p. 191
Recent developments	p. 192
References	p. 192
Review of Applications II: Hydrogen Bonding and other Intermolecular Interactions	p. 211
Introduction to hydrogen bonds	p. 211
Hydrogen bonds in organometallic complexes	p. 215
Isotope effects	p. 215
Computational methods	p. 215
'Normal' hydrogen bonds	p. 216
Intermolecular hydrogen bonds	p. 216
Intramolecular hydrogen bonds	p. 220
Very short hydrogen bonds: symmetric or asymmetric?	p. 225
Short O...O hydrogen bonds - flat-bottomed potentials and proton disorder	p. 225
Short N...N hydrogen bonds	p. 229
Bifurcated and combined inter/intra- molecular hydrogen bonds	p. 230
Carbohydrate structures	p. 230
Other structures	p. 233
Dimer motifs	p. 235
Weaker hydrogen bonds	p. 237
C-H...O and related types of hydrogen bond	p. 237
Halides as acceptors	p. 239
Other hydrogen bonds	p. 240
Hydrogen bonding in water molecules	p. 241
Clathrate hydrates	p. 242
Cyclodextrins - complex hydrogen bonded networks	p. 243
Hydrated proton systems	p. 244
Novel hydrogen bonds and very weak interactions; non-bonded interactions	p. 246
References	p. 247
Review of Applications III: Probing Vibrations and Disorder	p. 262
Principles of thermal motion analysis	p. 262
Torsional motions	p. 264
Validity of the simple model	p. 264
Lattice dynamical calculations	p. 265
Dynamics from statics - thermal motion analysis	p. 266
Rigid body thermal motion analysis	p. 267
Multiple temperature studies	p. 268
Molecular structure and geometry changes with temperature	p. 272
Hydrogen atom motions in molecules	p. 274
Hydrogen atoms in hydrogen bonds	p. 275
Hydrogen atoms in covalent bonds: X-H stretches	p. 278
Metal hydrides	p. 279
Librating groups	p. 280
The inadequacy of the ellipsoidal description of anisotropic displacement parameters	p. 283
Examples of moving beyond the ellipsoid model in molecular systems	p. 285
Mismatches between X-ray and neutron thermal parameters	p. 286
Methods for correcting thermal parameters	p. 288
Static atomic disorder in molecular structures	p. 289
Disordered atoms	p. 290
Configurational and orientational disorder	p. 294
Plastic crystals	p. 298
Phase transitions	p. 299
The role of diffuse scattering in characterising molecular disorder	p. 303
References	p. 304
Impact on Material Properties and Design	p. 317
Pharmaceuticals and other bio-active small molecules	p. 317
Ibuprofen	p. 318
Acetylcholine	p. 320
Optically-active materials	p. 323
The importance of intermolecular interactions	p. 325
Organic semi-conductors, conductors and superconductors	p. 326
Structural studies of [beta]-(BEDT-TTF)[subscript 2]X organic superconductors	p. 328
Crystal engineering and molecular design	p. 329
Supramolecular concepts	p. 330
The role of hydrogen atoms and hydrogen bonding	p. 330
References	p. 333
The Future: New Instruments, New Sources, New Techniques, New Science	p. 337
The potential of Laue and time-of-flight Laue diffraction	p. 338
LADI - steady state quasi-Laue diffractometer	p. 339
SXD - Next generation time-of-flight Laue diffraction	p. 341
Improvements in sources	p. 342
Options in neutron powder diffraction	p. 343
The present uses of neutrons and the future uses of more neutrons	p. 344
"Traditional" single crystal areas	p. 344
"Novel" single crystal areas	p. 345
Final word: whither single crystal neutron diffraction?	p. 346
References	p. 346
Absorption coefficients used in single crystal neutron diffraction experiments	p. 348
Analyses of the librations of terminal groups	p. 358
Index	p. 365
Table of Contents provided by Syndetics. All Rights Reserved.

Single Crystal Neutron Diffraction From Molecular Materials

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