Molecular behaviour, which is no less than magical, holds the key to the understanding, not only of chemistry, but of all biology and of life itself. It is a mystery why molecular behaviour should remain poorly understood and why the authoritative theories of physics have produced no more than superficial models to elucidate this vital issue. An interdisciplinary international team of experts came together to document and to probe various aspects of these fundamental questions and their startling conclusions confirm the need for a fresh look at the physical sciences with a view to better understand the mysteries and magic of molecules. This book explores the common ground to guide chemists, biologists, crystallographers, spectroscopists and theorists into a deeper recognition of their individual relevance towards painting a holistic picture of scientific endeavour. This effort to stimulate interest in multidisciplinary research is rare, if not unique.

InhaltsangabePREFACE I. METHODS RAMAN SPECTROSCOPY: THE BIOMOLECULAR DETECTION OF LIFE IN EXTREME ENVIRONMENTS Howell G.M. Edwards and Michael D. Hargreaves SINGLE-CRYSTAL X-RAY DIFFRACTION STUDIES OF PHOTO-INDUCED MOLECULAR SPECIES Jacqueline M. Cole MOLECULAR CONFORMATION AND CRYSTAL LATTICE ENERGY FACTORS IN CONFORMATIONAL POLYMORPHS Ashwini Nangia HOW GUESTS SETTLE AND PLAN THEIR ESCAPE ROUTE IN A CRYSTAL --STRUCTURAL METRICS OF SOLVATION AND DESOLVATION FOR INORGANIC DIOLS Alessia Bacchi STRUCTURAL DETERMINATION OF UNSTABLE SPECIES Yuji Ohashi II. MYSTERIES IS POLYMORPHISM CAUSED BY MOLECULAR CONFORMATIONAL CHANGES? Ivan Bernal CRYSTALLINE AMINO ACIDS - A LINK BETWEEN CHEMISTRY, MATERIALS SCIENCE AND BIOLOGY Elena Boldyreva UNRAVELLING THE CHEMICAL BASIS OF THE BATHOCHROMIC SHIFT OF THE LOBSTER CARAPACE CAROTENOPROTEIN CRUSTACYANIN John R. Helliwell and Madeleine Helliwell TINY STRUCTURAL FEATURES AND THEIR GIANT CONSEQUENCES FOR PROPERTIES OF SOLIDS Andrzej Katrusiak POLYMORPHISM IN LONG-CHAIN N-ALKYLAMMONIUM HALIDES Gert Kruger, Dave Billing and Melanie Rademeyer III. MAGIC MYSTERIOUS CRYSTALLOGRAPHY: FROM SNOW AKE TO VIRUS Aloysio Janner CLUSTERS IN F-PHASE ICOSAHEDRAL QUASICRYSTALS Zorka Papadopolos, Oliver Groening and Roland Widmer PROTEIN-PROTEIN INTERACTIONS IN THE CYANOBACTERIAL KaiABC CIRCADIAN CLOCK Martin Egli, Rekha Pattanayek, Sabuj Pattanayek PROTEIN-PROTEIN DOCKING USING THREE-DIMENSIONAL REDUCED REPRESENTATIONS AND BASED ON A GENETIC ALGORITHM A. Becue, N. Meurice, L. Leherte, and D.P. VercauterenTROPOLONE AS NEUTRAL COMPOUND AND LIGAND IN PALLADIUM COMPLEXES G. Steyl and A. RoodtIV. MODELS THEORETICALAND EXPERIMENTAL MODELS OF MOLECULES ILLUSTRATED WITH2 2 QUANTUM-CHEMICAL CALCULATIONS OF ELECTRONIC STRUCTURE OF H CN ISOMERS J. F. Ogilvie and Feng Wang RECURRENT COMPLEX MODULES INSTEAD OF MOLECULES IN NON-MOLECULAR COMPOUNDS - DESCRIBING AND MODELLING MODULAR INORGANIC STRUCTURES Giovanni Ferraris and Marcella CadoniMODELS FOR ISOMERIC BISPIDINE COMPLEXES - ACCURATE PREDICTION VERSUS THOROUGH UNDERSTANDING Peter Comba and Marion KerscherTHE LIGAND-FIELD PARADIGM: INSIGHT INTO ELECTRONIC PROPERTIES OF TRANSITION-METAL COMPLEXES BASED ON CALCULATIONS OF ELECTRONIC STRUCTURE M. Atanasov, P Comba, C A Daul and F NeeseTHE HOLISTIC MOLECULE J C A Boeyens

PREFACE I. METHODS RAMAN SPECTROSCOPY: THE BIOMOLECULAR DETECTION OF LIFE IN EXTREME ENVIRONMENTS Howell G.M. Edwards and Michael D. Hargreaves SINGLE-CRYSTAL X-RAY DIFFRACTION STUDIES OF PHOTO-INDUCED MOLECULAR SPECIES Jacqueline M. Cole MOLECULAR CONFORMATION AND CRYSTAL LATTICE ENERGY FACTORS IN CONFORMATIONAL POLYMORPHS Ashwini Nangia HOW GUESTS SETTLE AND PLAN THEIR ESCAPE ROUTE IN A CRYSTAL -- STRUCTURAL METRICS OF SOLVATION AND DESOLVATION FOR INORGANIC DIOLS Alessia Bacchi STRUCTURAL DETERMINATION OF UNSTABLE SPECIES Yuji Ohashi II. MYSTERIES IS POLYMORPHISM CAUSED BY MOLECULAR CONFORMATIONAL CHANGES? Ivan Bernal CRYSTALLINE AMINO ACIDS - A LINK BETWEEN CHEMISTRY, MATERIALS SCIENCE AND BIOLOGY Elena Boldyreva UNRAVELLING THE CHEMICAL BASIS OF THE BATHOCHROMIC SHIFT OF THE LOBSTER CARAPACE CAROTENOPROTEIN CRUSTACYANIN John R. Helliwell and Madeleine Helliwell TINY STRUCTURAL FEATURES AND THEIR GIANT CONSEQUENCES FOR PROPERTIES OF SOLIDS Andrzej Katrusiak POLYMORPHISM IN LONG-CHAIN N-ALKYLAMMONIUM HALIDES Gert Kruger, Dave Billing and Melanie Rademeyer III. MAGIC MYSTERIOUS CRYSTALLOGRAPHY: FROM SNOW AKE TO VIRUS Aloysio Janner CLUSTERS IN F-PHASE ICOSAHEDRAL QUASICRYSTALS Zorka Papadopolos, Oliver Groening and Roland Widmer PROTEIN-PROTEIN INTERACTIONS IN THE CYANOBACTERIAL KaiABC CIRCADIAN CLOCK Martin Egli, Rekha Pattanayek, Sabuj Pattanayek PROTEIN-PROTEIN DOCKING USING THREE-DIMENSIONAL REDUCED REPRESENTATIONS AND BASED ON A GENETIC ALGORITHM A. Becue, N. Meurice, L. Leherte, and D.P. Vercauteren TROPOLONE AS NEUTRAL COMPOUND AND LIGAND IN PALLADIUM COMPLEXES G. Steyl and A. Roodt IV. MODELS THEORETICAL AND EXPERIMENTAL MODELS OF MOLECULES ILLUSTRATED WITH 2 2 QUANTUM-CHEMICAL CALCULATIONS OF ELECTRONIC STRUCTURE OF H CN ISOMERS J. F. Ogilvie and Feng Wang RECURRENT COMPLEX MODULES INSTEAD OF MOLECULES IN NON-MOLECULAR COMPOUNDS - DESCRIBING AND MODELLING MODULAR INORGANIC STRUCTURES Giovanni Ferraris and Marcella Cadoni MODELS FOR ISOMERIC BISPIDINE COMPLEXES - ACCURATE PREDICTION VERSUS THOROUGH UNDERSTANDING Peter Comba and Marion Kerscher THE LIGAND-FIELD PARADIGM: INSIGHT INTO ELECTRONIC PROPERTIES OF TRANSITION-METAL COMPLEXES BASED ON CALCULATIONS OF ELECTRONIC STRUCTURE M. Atanasov, P Comba , C A Daul and F Neese THE HOLISTIC MOLECULE J C A Boeyens