高等学校化学学报

高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (10): 1255.

• 论文 • 上一篇    下一篇

反式-1,2-双[5-取代苯基(口恶)唑-2-基]-乙烯的构象

薛价猷1, 张文勤1, 王明真1, 李会杰1, 高振衡1, 律祥俊2, 林少凡2   

  1. 1. 南开大学化学系, 天津, 300071;
    2. 南开大学测试计算中心
  • 收稿日期:1991-11-11 修回日期:1992-04-13 出版日期:1992-10-24 发布日期:1992-10-24
  • 通讯作者: 薛价猷
  • 基金资助:

    国家自然科学基金

The Conformation of trans 1,2-Bis[5-(substituted phenyl)-oxazol-2-yl]ethylene

XUE Jie-You1, ZHANG Wen-Qin1, WANG Ming-Zhen1, LI Hui-Jie1, GAO Zhen-Heng1, LU Xiang-Jun2, LIN Shao-Fan2   

  1. 1. Department of Chemistry, Nankai University, Tianjin, 300071;
    2. Centre Laboratory, Nankai University, Tianjin, 300071
  • Received:1991-11-11 Revised:1992-04-13 Online:1992-10-24 Published:1992-10-24

PDF (PC)

被引次数

2

摘要： 合成了反式-1,2-双[5-(2,4,6-三甲基苯基)(口恶)唑-2-基]乙烯(1a),并用分子力学法(MMX程序)计算了标题化合物(POEOP,2,5-二甲基-POEOP及2,4,6-三甲基POEOP).POEOP的结构、构象与X衍射结果颇吻合,分子中2个(口恶)唑环呈稳定的反向排布.比同向排布稳定4.6kJ/mol,旋转能垒约16.8～20.9kJ/mol.还讨论了标题系列化合物的构象对其紫外光谱的影响.

关键词: 双[5-取代苯基噁唑-2-基]乙烯, 构象, 旋转能垒, 分子力学法计算

Abstract: Trans -1,2-bis[5-(2,4,6-trimethylphenyl)oxazol-2-yl]ethylene has been synthesized.The calculation of molecular mechanic force field (MMX program) for POEOP,2,5-dirnethyl-POEOP and 2,4,6-trimethyl-POEOPhas been performed.The structural parameters of POEOPdetermined consist with the MMXcalculation.Both two oxazole ring moieties are arranged in an-ti conformation which is stable than the syn one by 4.6 kJ/mol and the rotation energy barrier is ca.lculation 20.9 kj/mol.Besides,the relationship between the conformation and UVspectra of POEOPsystem has been discussed.

Key words: Bis[5-(substituted phenyl)oxazol-2-yl]ethylene, Conformation, Rotation energy barrier, MMX calculation

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