高等学校化学学报

高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (11): 1394.

• 论文 • 上一篇    下一篇

反式-1,2-双[5-(2,5-二甲基苯基)(口恶)唑-2-基]-环丙烷的晶体结构与构象

薛价猷, 张文勤, 王明真, 李会杰, 高振衡, 律祥俊, 王宏根, 林少凡   

  1. 南开大学化学系中心实验室, 天津, 300071
  • 收稿日期:1991-11-18 修回日期:1992-05-28 出版日期:1992-11-24 发布日期:1992-11-24
  • 通讯作者: 薛价猷
  • 基金资助:

    国家自然科学基金

The Crystal Structure and Conformation of trans-1,2-Bis[5-(2,5-dimethyIphenyl )oxazol-2-yl]cyclopropane

XUE Jie-You, ZHANG Wen-Qin, WANG Ming-Zhen, LI Hui-Jie, GAO Zhen-Heng, LU Xiang-Jun, WANG Hong-Gen, LIN Shao-Fan   

  1. Department of Chemistry, Centre Laboratory, Nankai University, Tianjin, 300071
  • Received:1991-11-18 Revised:1992-05-28 Online:1992-11-24 Published:1992-11-24

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摘要： 合成了标题化合物并测定其晶体结构.晶体属P21/c空间群,a=1.3465(2)nm,b=0.8021(1)nm,c=1.9277(37)nm;β=105.99(1)°,Z=4.分子力学法计算与测定结果一致,环丙烷环与噁唑环间呈g式构象,与噁唑环π体系间有共轭效应,讨论了构象对紫外光谱的影响.

关键词: 双(取代苯基噁唑-2-基)环丙烷, 晶体结构, 构象, 分子力学法, 紫外光谱

Abstract: Trans-1,2-bis[5-(2,5-dimethylphenyl)oxazol-2-yl]cyclopropane was synthesized and its crystal structure was determined by X-ray crystallographic method.The crystal is monoclinic,space group P21/c with unit cell dimentions a=1.3465(2)nm,b=0.8021(1)nm,c=l.9277(37)nm;β=105.99(1)°V=2.001(1)nm3 and Z=4.The calculation of molecular mechanics force field(MMS program)provided the structure and conformation of the title compound,which are in good agreement with the results from X-ray determination.The oxazole rings and cyclopropane ring are arranged in a stable gauche conformation with the dihedral angles of 86.04° and 73.26°,which leads to a better conjugation between them.Besides,the relationship between the conformation and UV spectra of POCOP system is discussed.

Key words: Bis (5-substituted phenyloxazol-2-yl) cyclopropane, Crystal structure, Conformation, MMX method, UV spectrum

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