構造と反応を結ぶ

概要

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It has been thought that reactions, dynamic in nature, have only a little connection with crystallography which deals with static matter. This article, however, discusses the capability of the diffraction crystallography for the study of chemical reactions. Reactivity is closely related to the electron distribution in the reactant molecule and its geometry. Structures of the reaction intermediates which correspond to the local minima between those for the reactants and products in the potential energy hypersurf ace is important in establishing the reaction mechanism. Some correlation observed in structural fragments suggests the reaction path frozen by the different crystalline fields. Thermal parameters provide the information on the neighbourhood of the potential minima. Studies on the solid state reaction will also be helpful in discussing the reactions in solution or more complicated system, because the surrounding molecules in crystal limit the valley of the potential hypersurf ace, which is reaction path.
日本結晶学会の論文