シバタ　ミツヒロ   SHIBATA MITSUHIRO   柴田　充弘    所属   千葉工業大学  工学部 応用化学科    千葉工業大学  工学研究科 工学専攻    千葉工業大学  工学研究科 応用化学専攻    職種   教授
言語種別	英語
発行・発表の年月	1996/03
形態種別	学術雑誌
査読	査読あり
標題	The molecular structure and polarizabilities of poly(aryl ether ketone)s
執筆形態	共著
掲載誌名	Macromol. Theory. Simul.
巻・号・頁	5(2),pp.347-356
著者・共著者	Mitsuhiro Shibata, Ryutoku Yosomiya, Yang-Chuan Ke, Yu-Bin Zhen, Zhong-Wen Wu
概要	The molecular structure and polarizabilities of poly(aryl ether ketone)s were investigated with quantum chemical calculations, based on the fully optimized structures of model compounds (S5: ArCOArOArOArCOAr and BS6: ArOArCOArArCOArOAr) for their chain segments. The results showed that the average dihedral angle between their aromatic rings was in the range of 36-37 degree relative to the molecular zig-zag plane. Especially, when a biphenyl group was introduced into the molecular chain of this polymer, its two aromatic rings were distorted by 48.0 degree to each other. Also, the calculation results of refractive indices for pure crystals obtained by using the structural parameters were in good accordance with those reported in the literature.
DOI	10.1002/mats.1996.040050214
ISSN	1022-1344