分子材料的單晶體中子衍射SINGLE CRYSTAL NEUTRON DIFFRACTION FROM MOLECULAR MATERIALS

內(nèi)容概要

This important book presents a comprehensive account of the techniques and applicationsof single crystal neutron diffraction in the area of chemical crystallography and molecularstructure. Beginning with a brief description of the general principles and the reasonsfor choosing the technique -- the "why" -- the book covers the methods for both theproduction 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 andinstrumentation is extensive, while the survey of applications is the most comprehensiveyet undertaken. The book endeavours to show why the technique is an essential methodfor studying areas as diverse as hydrogen bonding and weak interactions, organometallics,supramolecular chemistry and crystal engineering, metal hydrides, charge density andpharmaceuticals. It is an ideal reference source for the research worker interested inusing neutron diffraction to study the structure of molecules.

書籍目錄

ForewordAcknowledgementsCrystallography and the Importance of Structural Information　1.1 Single crystal diffraction - the basics    1.1.1 The crystal    1.1.2 The diffraction pattern    1.1.3 Measuring the diffraction pattern    1.1.4 Defining the molecular structure　1.2 Thermal motion and disorder in crystallography    1.2.1 Good crystallographic order    1.2.2 Thermal vibrational disorder    1.2.3 Static disorder    1.2.4 Thermal parameters and their chemical and physical importance　1.3 Chemical information from neutron crystallography    1.3.1 Examples    1.3.2 Areas of impact    1.3.3 Hydrogen bonding interactions　1.4 Biology - structure and function　1.5 Practical aspects of single crystal neutron diffraction experiments    1.5.1 Obtaining the sample      1.5.2 Collecting the data    1.5.3 Data resolution - desired and accessible    1.5.4 Solving the structure    1.5.5 Completing the structure - Fourier maps    1.5.6 Refining the structure　1.6 Summary　1.7 References2　Neutron Scattering　2.1 Neutrons and their characteristics　2.2 Neutron production    2.2.1 The development of reactor sources    2.2.2 The development of spallation sources　2.3 The characteristics of neutron sources    2.3.1 Reactor sources    2.3.2 Spallation sources    2.3.3 Moderation　2.4 Two neutron sources    2.4.1 The ILL reactor source    2.4.2 The ISIS pulsed spallation neutron source　2.5 Neutron detection    2.5.1 Gas detectors    2.5.2 Scintillator detectors    2.5.3 Area neutron detectors    2.5.4 Image plates and Charge Coupled Devices (CCDs)　2.6 The complementarity of X-rays and neutrons in single crystal    diffraction    2.6.1 Joint X-ray and neutron methods    2.6.2 Joint X+N refinements    2.6.3 The accuracy of X-ray and neutron determinations    2.6.4 Improving joint determinations: non-spherical X-ray formfactors    2.6.5 Multipole refinement of X-ray data    2.6.6 Requirements for successful studies using both X-ray andneutron data　2.7 Other methods in neutron scattering　2.8 References3　Techniques for Single Crystal Neutron Diffraction　3.1 Single crystal diffractometers    3.1.1 Basic principles of single crystal diffractometers.    3.1.2 Automatic diffractometry　3.2 Data collection and intensity extraction    3.2.1 Basic procedures for single crystal data collection    3.2.2 Choice of scans for data collection    3.2.3 Peak Integration    3.2.4 Over-determination of data sets　3.3 Data reduction and correction    3.3.1 Normalisation    3.3.2 Absorption corrections　……4　Review of Applications Ⅰ:the accurate Location of Atoms5  Review of Applications Ⅱ:Hydrogen Bonding and other6  Review of Applications Ⅲ:Probing Vibrations and Disorder7  Impact on Material properties and Design8  The Future:New Instruments,New sources,New Techniques,New scienceAppendix Ⅰ.Absorption coefficients used in single crystal neutron diffraction experiments Appendix Ⅱ.Analyses of the librations of terminal groupsIndex

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