結晶内分子の結合電子分布

概要

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A survey is made of recent developments in the study of bonding electron distribution in molecular crystals. X-ray diffraction is a unique tool to directly observe electron densities in molecules. The high accuracy in the observed density (±0.1 e Å<SUP>-3</SUP> or better), now attainable by careful experiments and appropriate corrections for systematic errors, has made it possible to study bonding electrons.<BR>Various information of chemical interest has been extracted from difference electron density maps. The X-N map, which is obtained by a combined use of X-ray and neutron diffraction, is most powerful to reveal detailed bonding features around atoms such as lone pair deformation. Physically meaningful densities have been obtained even for d electrons. Methods of electron population analysis of accurate diffraction data are now being established. The interplay between diffraction experiment and molecular theory is increasing.
日本結晶学会の論文