@article{oai:repo.qst.go.jp:00049152,
 author = {田代, 孝二 and 日下, 勝弘 and 細谷, 孝明 and 大原, 高志 and 塙坂, 真 and 吉澤, 功徳 and 山元, 博子 and 新村, 信雄 and 田中 伊知朗 and 栗原, 和男 and 黒木, 良太 and 玉田, 太郎 and 栗原 和男 and 玉田 太郎},
 issue = {11},
 journal = {Macromolecules},
 month = {May},
 note = {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 [ρ(x)] of polymer chain. The neutron result tells the positions of atomic nuclei, which can allow us to speculate the electron density distributions [ρ0(x)] around the nonbonded isolated atoms. As a result, the so-called bonded (or deformed) electron density Δρ(x) [≡ ρ(x) − ρ0(x) = ρX(x) − ρN(x)], 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 obtained by the X-ray and neutron data analyses (the so-called X-ray−neutron subtraction (X−N) method). The present report is the first example of the application of X−N method to the synthetic polymer species. The Δρ(x) derived for polydiacetylene was found similar to that of the low-molecular-weight model compound having the similar electronically conjugated chemical formula. The Δρ(x) was calculated by the density functional theory, which was in a good agreement with the experimental result qualitatively.},
 pages = {3911--3922},
 title = {Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data},
 volume = {51},
 year = {2018}
}