Implications of Molecular and Materials Structure for New Technologies

ISBN-13: 9780792358176 / Angielski / Miękka / 1999 / 354 str.

Judith A. K. Howard; Frank H. Allen; Gregory P. Shields

Opis

Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials. These activities now encompass a broad chemical spectrum, reflected in the contributions published here, which cover: modern crystallographic techniques, databases and knowledge bases of experimental results, computational techniques and their interplay with experimental information, hydrogen bonding and other intermolecular interactions, supramolecular assembly and crystal structure prediction, and practical examples of materials design. Each author is a recognised expert and the volume contains state-of-the-art results set in the context of essential background material and augmented by extensive bibliographies. The volume provides a coherent introduction to a rapidly developing field and will be of value to both specialists and non-specialists at the doctoral and post-doctoral levels.

Spis treści

Preface. List of Contributors. Into the New Millennium: the Present and Future of Crystal Structure Analysis; J.D. Dunitz. Modern Neutron Diffraction Methods; C.C. Wilson. Electron Densities and Electrostatic Properties of Materials from High Resolution X Ray Diffraction; C. Lecomte. Dynamic Processes and Disorder in Materials as seen by Temperature-Dependent Diffraction Experiments; H.-B. Buergi, S.C. Capelli. Atomic Displacement Parameters, Vibrational Spectra and Thermodynamic Functions for Crystals: a Strong Connection; C.M. Gramaccioli. Molecular Mechanics Modeling of Transition Metal Compounds; P. Comba. Modeling Structural, Spectroscopic and Redox Properties of Transition Metal Compounds; P. Comba. Molecules in Crystals - What Makes them Different? K. Hermansson. A New ab initio Powder Method and Profile Refinement in Materials Design: Application to Polymer Electrolytes; P. Bruce, et al. Quantum Mechanical Modeling of Structure Evolution of Transition Metal Clusters and Metallocarbohedrenes; Hansong Cheng, Lai-Sheng Wang. Solid-State Reactivity and Implications for Catalytic Processes; E.V. Boldyreva. Weak Interactions in Molecular Crystals; J.D. Dunitz. Weak Hydrogen Bonds; T. Steiner. Direct and Indirect Roles of Metal Centres in Hydrogen Bonding; L. Brammer. Supramolecular Organization in Organometallic Crystals; F. Grepioni, D. Braga. Theoretical Approaches to the Study of Non-Bonded Interactions; S.L. Price. Intermolecular Interactions in Molecular Crystals Studied by ab initio Methods from Isolated Interactions to Patterns and Crystals; J.J. Novoa. Systematic Study of Crystal Packing; C.P. Brock. Molecular Shape as a Design Criterion; R.E. Davis, et al. Graph Set Analysis of Hydrogen Bond Motifs; J. Bernstein, R.E. Davis. Crystallographic Databases and Knowledge Bases in Materials Design; F.H. Allen, G.P. Shields. Computational Approaches to Crystal Structure and Polymorph Prediction; F.J.J. Leusen, et al. Developing Methods of Crystal Structure and Polymorph Prediction; S.L. Price. Current Challenges in Crystal Engineering; G.R. Desiraju. Index.