多極子展開法による電子密度分布解析と化学結合の評価

抄録

Multipole expansion method is frequently used for refinements on electron density distribution of organic compound and metal complex crystals aiming at understanding nature of chemical bonds and intra- and inter-molecular interactions. In this article, short introduction of the method, and procedures on experiments and refinements are presented. Electron density distribution analysis of a singlet biradical compound generated in C-P-C-P four-membered ring is also presented. Topological analysis based on Atoms in Molecules theory is performed.