The accurate determination of the structure of molecular systems provides information about the consequences of weak interactions both within and between molecules. These consequences impact the properties of the materials and the behaviour in interactions with other substances. The book presents modern experimental and computational techniques for the determination of molecular structure. It also highlights applications ranging from the simplest molecules to DNA and industrially significant materials.

Readership: Graduate students and researchers in structural chemistry, computational chemistry, molecular spectroscopy, crystallography, supramolecular chemistry, solid state chemistry and physics, and materials science.

Inhalt

List of Contributors. Preface. 1. X-Ray Crystallography: A History of Ideas; H.A. Hauptman. 2. Microwave Spectroscopy; H. Møllendal. 3. Infrared Spectroscopy; J. Demaison. 4. Gas-Phase Electron Diffraction; A. Domenicano. 5. A Spectroscopist's View on the Structural Problem; V.A. Sipachev. 6. Aspects of Structural Chemistry in Molecular Biology; M. Hargittai, I. Hargittai. 7. Magic and Mysteries of Modern Molecular Dynamics Simulations, A Basic Introduction; U. Rothlisberger. 8. Phases, Phase Changes, and the Thermodynamics of Small Systems; R.S. Berry. 9. Relativistic Effects in Molecular Structure of s- and p-Block Elements; P. Schwerdtfeger. 10. Metal Halide Molecular Structures; M. Hargittai. 11. Strength from Weakness; Inorganic Structures; C. Aubauer, et al. 12. The Myth about Planarity of Olefinic Carbon Atoms: An ab initio Study; V.S. Mastryukov. 13. Polymorphism; J. Bernstein. 14. Hydrogen Bond at the Dawn of the XXI Century. New Methods, New Results, New Ideas; P. Gilli, G. Gilli. 15. Improper, Blue-Shifting Hydrogen Bond: Theory and Experiment; P. Hobza. 16. From Molecules to Supermolecules: A Theoretical Approach; J. Leszczynski. 17. Strength from Motion in Crystals: The Example of Supramolecular Adducts; P. Sozzani, et al. 18. Crystal Engineering from Weakness to Strength - An Overview; D. Braga, et al. 19. Controlling Molecular Synthesis in the Solid State Using LinearTemplates; L.R. MacGillivray. 20. Ab Initio Molecular Dynamical Simulation on H2 Adsorption and Storage in Carbon-Based Materials; H. Cheng, et al. 21. First-Principles Studies on Heterogeneous Catalysis of Amination: Mechanisms and Support Effects; H. Cheng, et al. Subject Index.