In September 2002, a NATO-ASI was held in Cetraro (CS), Italy on the theme of "Metal-Ligand Interactions in Molecular-, Nano-, Micro-, and Macro-systems in Complex Environments." This event has followed the previous ones held in the same place in 1991, 1994 and 1998. In the present and the previous schools a broad interdisciplinary cross-section of experimental and theoretical researchers, interested in a better understanding of metal-ligand interactions from different viewpoints, was linked together to exchange experience, to review the state-of-the-art, to indicate new techniques and methods, to explore new fields and perspectives. Particular emphasis was given to the problems related with the crossing from molecular systems to nano-, macro-and micro-scale materials and to the effects of the environment on the properties of the molecular systems. The school was organized around lectures and special research seminares given by leading experts in the following fields: - metal clusters - inorganic complexes and materials - surface phenomena - adsorption and catalysis - organic and bio-inorganic systems - ab initio theory - density functional theory - classical and quantum dynamics This volume contains the formal lectures and selected contributed papers and describes the main aspects and problems tackled during the 12 days of the event.
Preface. List of Contributors. On the Use of Density Functional Theory in the Study of Metal-Ligand Interactions. Some Studied Cases; M. Belcastro, et al. Metal Binding to Prion Protein; R.P. Bonomo, et al. Functional Mimics of Cu, Zn-Superoxide Dismutase Enzyme; R.P. Bonomo, et al. From Real World Catalysis to Surface Science and Back: Can Nanoscience Help to Bridge the Gap? H.-J. Freund, et al. Cyclopalladated Complexes: a New Class of Highly Efficient Single Component Photorefractive Materials; M. Ghedini, et al. Substituted-8-hydroxyquinolines Metal Complexes for Application in Organic Light Emitting Devices; M. Ghedini, et al. Metal Clusters and Metallicity: the Paradigm of Magnesium; J. Jellinek, P.H. Acioli. Chemical Reactivity of Free and Supported Metal Clusters; K. Judai, et al. Microscopic DNA Fluctuations are in Accord with Macroscopic DNA Stretching Elasticity without Strong Dependence on Force-field Choice; J. Marko, et al. Electron Correlation: Quantum Chemistry's Holy Grail; J.M. Mercero, et al. What Can Tell Topological Approaches on the Bonding in Transition Metal Compounds; B. Silvi, et al. Metal-DNA Interactions; T. Theophanides, et al. Possible Electronic Modifications of VO-Based Catalysts; M. Witko, et al. Electronic Properties, Spectroscopic Properties and Monomolecular Isomerization Processes of Prototype Oled Compound Alauminium Tris(quinolin-8-olate) Facial and Meridianal Isomers; M. Amati, F. Lelj. Molecular-Level Machines: the Clockwork Model; L. Bencze, et al. DFT-Investigations of Intermediates in Catalytic Reactions; H. Bogel. Molecular Modelling of Copper Sites in ZSM-5: DFT and IR Studies on the Properties of Cu2+ and Cu+ Centres and Their Interaction with NO; E. Broclawik, et al. DFT-IET Method for Quantum-Classical Systems: Treatment of Solvated Quasiparticles; G.N. Chuev, et al. Cylindrical-Wave Method in Theory of Pristine and Metal-Doped Nanotubes and Nanowires; P.N. D'yachkov. Charge-Transfer in DNA-Metal-Ligand Complexes. Polynucleotides; N.S. Fialko, V.D. Lakhno. DFT Based Reactivity Descriptors and Their Application to Study of Organotin Compounds; P. Geerlings, et al. Recent Research results in the Laboratory of Inorganic Chemistry of the University of Ioannina-Greece; N. Hadjiliadis. The Hydrogen Bonding in DNA vs. Unnatural Base Pairs; E.S. Kryachko. Charge Transfer in DNA-Metal-Ligand Complexes. Oligonucleotides; V.D. Lakhno. Index. List of Participants.
Series: NATO Science Series II
Number Of Pages: 595
Published: 31st December 2003
Publisher: Springer-Verlag New York Inc.
Country of Publication: US
Dimensions (cm): 24.0 x 16.0
Weight (kg): 0.96