キハラ ノブヒロ   Kihara Nobuhiro
  木原 伸浩
   所属   神奈川大学  理学部 化学科
   職種   教授
言語種別 英語
発行・発表の年月 1990/12
形態種別 学術雑誌
査読 査読あり
標題 Molecular Dynamics Caluculation for the Complexes of a Macrotricyclic Receptor with Organic Substrates
執筆形態 共著
掲載誌名 Bull. Chem. Soc. Jpn.
巻・号・頁 63(12),pp.3566-3570
著者・共著者 Hiroki Kimoto, Kazuhiko Saigo, Nobuhiro Kihara, Mami Ohno, Tsuneo Hirano, and Masaki Hasegawa
概要 Mol. dynamics calcns. were performed in order to obtain structural information for the complexes of a macrotricyclic receptor (I), which has crown ether and cyclophane subunits as binding sites, with org. substrates, ω-(phenylalkyl)ammonium picrates (II; the methylene no. n = 4, 5, 7), taking account of solvent effect. The resulting equil. structures were in good agreement with exptl. data; among the three complexes, the complex of I with II (n = 5) gave the largest stability const. Furthermore, the quant. evaluation of the difference in Gibbs free energy between two complexes, calcd. by the perturbation method, was also consistent with the exptl. data.
DOI 10.1246/bcsj.63.3566