Structure analysis and derivation of deformed electron density distribution of polydiacetylene giant single crystal by the combination of X-ray and neutron diffraction data

X線と中性子回折データを組み合わせたポリジアセチレン大型結晶の構造解析と電子密度解析

田代 孝二*; 日下 勝弘*; 細谷 孝明*; 大原 高志   ; 塙坂 真*; 吉澤 功徳*; 山元 博子*; 新村 信雄*; 田中 伊知朗*; 栗原 和男*; 黒木 良太*; 玉田 太郎*

Tashiro, Koji*; Kusaka, Katsuhiro*; Hosoya, Takaaki*; Ohara, Takashi; Hanesaka, Makoto*; Yoshizawa, Yoshinori*; Yamamoto, Hiroko*; Niimura, Nobuo*; Tanaka, Ichiro*; Kurihara, Kazuo*; Kuroki, Ryota*; Tamada, Taro*

The crystal structure of polydiacetylene giant single crystal has been analyzed on the basis of the two different methods of wide-angle neutron diffraction and X-ray diffraction. The X-ray result gives us the total electron density distribution. The neutron result tells the positions of atomic nuclei. As a result, the so-called bonded (or deformed) electron density, i.e., the electron density distribution due to the conjugation among the covalently bonded atoms along the polymer chain, can be estimated using the two information. The present report is the first example of the application of X-N method to the synthetic polymer species.