Crystallography of Supramolecular Compounds

The Supramolecular Compounds refer to organised multi-molecular assemblies and associated phenomena. The stability and the properties of these compounds strongly involve structural three-dimensional (3D) information. The crystal itself can be considered as a giant supermolecule. Thus, a thorough understanding of crystal structures and crystal growth provides a unique information on the intermolecular interactions. Indeed, each crystal reflects in a particular way the recognition properties of molecules. More so, modern crystallography allows to study in detail two or three-component crystalline solids in which the recognition processes can be seen from the structural standpoint. Crystallography of smaller and smaller single crystals, faster and faster experiments, time-resolved x-ray crystallography, are extremely potent source of physico-chemical information. The present Advanced Study Institute (A.S.I.) - which was planned five years ago as the 22nd Course of the International School of Crystallography (director: T. L. BLUNDELL), 1-11 June 1995, E. Majorana Centre, Erice, Italy - is probably the first international meeting specifically devoted to the Crystallography of Supramolecular Compounds. The presence of crystallographers, chemists and physicists enhanced the coherence of the typical sequence: Conception and Design - Synthesis - Structure and Visualisation - Properties. The interactive and interdisciplinary character of this research is central to the development of general structural models for a large spectrum of compounds: ionophores, cryptates, fullerenes, calixarenes, cyclodextrins, cyclotriveratrylenes, pillar type compounds, zeolites, hydrates, solvates and others.

Contenu
1) An introduction to the crystallography of supramolecular compounds..- 2) Association of helical peptides and ion channels..- 3) On molecular recognition in fullerene chemistry..- 4) Long range order in organized monolayers..- 5) Applications of the Cambridge Structural Database in the study of non-covalent interactions..- 6) Solvent and dynamic effects on the structure of alkali cation complexes of the t-butyl-calix[4]arene anion: MD and FEP computer investigations on the Na+/Cs+ binding affinity..- 7) Solid state NMR in inclusion compounds..- 8) The single crystal as a super molecule..- 9) New layered and pillared-type compounds, their intercalation chemistry and applications..- 10) Molecular tectonics..- 11) Symmetry in spheroalcanes, fullerenes, tubules and other column-like aggregates..- 12) Stability, solvent patterns and molecular recognition in cyclodextrins..- 13) Constitution and stability of clathrate hydrates..- 14) Cyclodextrins and fragments of starch and cellulose: crystal structures, self-assembly and hydrogen bonding..- 15) Clathration and solvation of molecules..- 16) Inclusion compounds: relating structure to kinetics and thermodynamics..- 17) The self-assembly of guanosine derivatives and folic acid..- 18) Tailor-made auxiliaries for the control of nucleation, growth and dissolution of crystals..- 19) Synthetic receptors: a modular approach to large structures..- 20) Structural models of biological significance from supramolecular systems..- 21) How DNA is recognized by proteins.- 22) Catalytic antibodies: an intriguing host-guest system..- 23) Supramolecular Organization of keratinized tissue..- 24) Molecular recognition: the lipocalins..- 25) Supramolecular photochemical reactions of organic molecules adsorbed on porous crystalline zeolites..- 26) Topics in supramolecular chemistry..- Appendix Tutorials on Molecular Modelling.- 1) Introduction to conformational analysis with the macromodel software..- A. Varnek.- G. Wipff.- 2) Display of dynamic Structures from molecular dynamics simulations in aqueous/non-aqueous solutions. Comparison with X-ray structures..- A. Varnek.- E. Engler.- M. Lauterbach.- L. Troxler.- G. Wipff.- 3) Harmony: the supramolecular database management system..- M. Bailly.- E. Eliopoulos.- G. Tsoucaris.- 4) Molecular graphics approaches in structure prediction and determination..- E. Eliopoulos.- I. M. Mavridis.- 5) An interactive-kinetic approach to the study of supramolecular structures..- E. Eliopoulos.- I. M. Mavridis.- Attached PC floppy disk.- 6) The Cambridge Structural Database. see p. 55.- F. Allen.- O. Johnson.