Design of chemical Reactions based on the Crystal Structures

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Relationships between crystal structures and reaction mechanism were studied cooperatively by X-ray Crystallographers, organic chemists and physical chemists. Many interesting results were obtained about the molecular design and the control of chemical ractions by use of the crystalline field.1. Chiral host compounds effective for optical resolution were found and chiral photoreactions in crystalline inclusion complexes were controlled (Toda). Crystalline-state reaction and - photoisomerization of cobaloxime complexes were studied by X-ray analysis (Ohashi).2. Based on X-ray structure analysis selective inclusion phenomena of cyclodextrins and -binaphthol were demonstrated (Fujiwara). The crystal structure of the synthetic moldenite was studied by an X-ray method and a behavior of the adsorbed ethylene on mordenite was observed by IR spectra (Ito).3. Orientation of surface molecules and reactions were investigated by Penning ionization electron spectroscopy (Harada). The mechanism of the topotactic formation and structure change in polyphthalocyanine caused by iodine doping were observed directly by high-resolution electron microscopy (Kobayashi).4. The mechanism of polymerization induced by irradiation and the interaction of enzymes with thier substrates were studied on the bases of X-ray structure analysis (Kai). The molecular design for new metallic CT complexes, multi-stage redox system, and the structure analysis were carried out (Nakasuji). Based on the X-ray structure analysis reaction paths via hypervalent intermediates and inter- or intramolecular interactin in the hypervalent sulfur compounds were investigated (Iwasaki).5. Molecular design for natural products was carried out by use of molecular mechanics (Osawa). Quantum chemical interpretation of oxidation number and -electronic structure was made with ab initio molecular orbitals (Hosoya).