高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (7): 1331.

• 研究论文 • 上一篇    下一篇

环双(对-苯基-对草快)对中性客体的分子识别和分子开关

滕启文, 吴师, 陈素清, 章砚东, 郑小明   

  1. 浙江大学化学系, 杭州 310028
  • 收稿日期:2001-08-13 出版日期:2002-07-24 发布日期:2002-07-24
  • 通讯作者: 滕启文(1963年出生),女,博士,教授,从事应用量子化学研究.E-mail:wuteng@mail.hz.zj.cn E-mail:wuteng@mail.hz.zj.cn

Molecular Recognition and "on-off" Switching of Cyclo-bis(paraquat-p-phenylene) to Neutral Guests

TENG Qi-Wen , WU Shi, CHEN Su-Qing, ZHANG Yan-Dong, ZHENG Xiao-Ming   

  1. Department of Chemistry, Zhejiang University, Hangzhou 310028, China
  • Received:2001-08-13 Online:2002-07-24 Published:2002-07-24

摘要: 用AM1及MNDO方法对环双(对-苯基-对草快)与中性客体的配合物进行理论研究,得到稳定化能和配合物相互转换的ΔΔE值;以AM1优化构型为基础,用INDO/SCI方法计算4种配合物光谱,并用AM1方法计算主体与二苯醚衍生物在H+存在下的势能曲线,探讨分子开关形成机理.

关键词: 环双(对-苯基-对草快), 分子识别, 分子开关, 电子光谱

Abstract: AM1 and MNDOwere used to optimize supermolecular structures of cyclobis(paraquat-p-phenylene) to neutral guests and obtain ΔΔ Efor interchanging of complexes. Electronic spectra of four complexes were calculated with INDO/SCIbased on AM1 geometries, and it was indicated that their characteristic absorption peaks are red shifted compared with those of the host or the guests. Meanwhile the potential curve in the presence of H+ for the complex of the host and the biphenyl ether derivative was computed with AM1 and the mechanism of the "on-off" switching was discussed.

Key words: Cyclobis(paraquat-p-phenylene), Molecular recognition, "On-off", switching, Electronic spectrascopy

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