高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (10): 1909-1912.

• 研究论文 • 上一篇    下一篇

30-冠-10对生物极性客体的分子识别和分子开关

戚丽雅, 滕启文, 吴师, 刘铮铮   

  1. 浙江大学化学系, 杭州310027
  • 收稿日期:2004-09-17 出版日期:2005-10-10 发布日期:2005-10-10

Molecular Recognition and "On-off" Switching of 30-Crown-10 to Biological-polar Guest Molecules

QI Li-Ya, TENG Qi-Wen, WU Shi, LIU Zheng-Zheng   

  1. Department of Chemistry,Zhejiang University,Hangzhou 310027,China
  • Received:2004-09-17 Online:2005-10-10 Published:2005-10-10

摘要: 用AM1,MNDO和PM3方法对30-冠-10与苯衍生物及其生物活性物质脱氧核糖、核糖和呋喃果糖的超分子配合物进行理论研究,得到配合物的稳定化能.结果表明,冠醚对极性客体具有识别作用,尤其对脱氧核糖的识别效果较好.用INDO/SC I方法计算超分子配合物的电子吸收光谱,计算结果表明,配合物的光谱吸收峰与主体相比发生蓝移.探讨了冠醚和间二苯甲酸配合物的分子开关的形成机理.

关键词: 30-冠-10, 2-脱氧核糖, 分子识别, 分子开关

Abstract: Theoretical studies on the coordinations between 30-crown-10 and benzene derivatives,2-deoxyribose,ribose or fructofuranose,are carried out with AM1,MNDO and PM3 methods and the stability energy is obtained.It is indicated that 30-crown-10 recognizes polar guests especially 2-deoxyribose.The electronic spectra of the complexes are computed by INDO/SCI method.The blue-shift of absorption peaks of electronic spectra for the complexes takes place compared with that of the host. The molecular "On-off" switching is designed and the potential curve of the proton transfer is calculated.

Key words: 30-Crown-10,2-Deoxyribose, Molecular recognition, Molecular switching

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