高等学校化学学报

高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (1): 84.

• 研究论文 • 上一篇    下一篇

[2,4-(CH3)2C5H5]2TiCO的合成及结构

王悦1, 刘举正1, 樊玉国1, 梁映秋2   

  1. 1. 吉林大学理论化学研究所, 长春 130023;
    2. 南京大学化学系, 南京
  • 出版日期:1993-01-24 发布日期:1993-01-24
  • 基金资助:

    国家自然科学基金

Preparation and Structure of [2,4-(CH3)2C5H5]2TiCO

WANG Yue1, LIU Ju-Zheng1, FAN Yu-Guo1, LIANG Ying-Qiu2   

  1. 1. Institute of Theoretical Chemistry, Mia University, Changchun, 130023;
    2. Department of Chemistry, Nanjing University, Nanjing, 210008
  • Online:1993-01-24 Published:1993-01-24

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摘要： 合成了开环夹心羰基化合物[2,4-(CH3)2C5H5]2GCO,得到了该分子的单晶结构,[2,4-(CH3)2C5H5]2TiCO晶体属于正交晶系,P212121空间群,晶胞参数a=1.0078(5)nm,b=1.1909(8)nm,c=1.1946(5)nm,b=1.4337(13)nm3,Z=4,R=0.054。单晶结构表明该分子为平行覆盖型开环夹心化合物,用EHMO方法计算了[2,4-(CH3)2C5H6]2TICO的电子结构。

关键词: 开环夹心化合物, 戊二烯基, 有机钛

Abstract: [2,4-(CH3)2C5H3]2TiCOwas obtained by the reaction of [2,4-(CH3)2C5H3]2Ti with COat room temperature.The single crystal X-ray diffraction data of [2,4-(CH3)2C5H5]2TiCOwere collected and the crystal structure was solved by the heavy atom method.It belongs to orthorhombic system, space group P212121 with lattice parameters α=1.0078(5) nm, 6=1.1907(8) nm, c=l.1946 (5) nm, V=1.4337(13) nm3, Z=4.Several cycles of block matrix least-squares refinement gave the final R - 0.054.EHMOmethod has been used to calculate the electronic structure of [2, 4-(CH3)2C5H5]2TiCO.

Key words: Open metallocene, Pentadienyl, Organic titanium

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