物理化学学报 >> 1994, Vol. 10 >> Issue (04): 319-323.doi: 10.3866/PKU.WHXB19940407

研究论文 上一篇    下一篇

取代戊二烯Ti, V羰基化合物的谱学研究

王悦, 刘举正, 姜世梅, 梁映秋   

  1. 吉林大学理论化学研究所，分子光谱与分子结构开放实验室，长春 130023|南京大学化学系，南京 210008
  • 收稿日期:1992-10-04 修回日期:1993-01-15 发布日期:1994-04-15
  • 通讯作者: 王悦

Spectra Studies of Titanium and Vanadium-Pentadienyl-Carbonyl Compounds

Wang Yue, Liu Ju-Zheng, Jiang Shi-Mei, Liang Ying-Qiu   

  1. Institute of Theoretical Chemistry, Jilin Univeristy, Changchun 130023| Department of Chemsitry, Nanjing Univeristy, Nanjing 210008
  • Received:1992-10-04 Revised:1993-01-15 Published:1994-04-15
  • Contact: Wang Yue

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摘要：

利用IR，EPR和UV-VIS方法对系列取代戊二烯基钛，钒羰基化合物进行了表征，用EHMO方法对开环夹心化合物[2,4-(CH_3)_2C_2H_5]_2VCO和开、闭环夹心化合物[2,4(CH_3)_2C_5H_5](C_5H)5)VCO进行了计算，对开环夹心羰基化合物，开、闭环夹心羰基化合物及闭环夹心羰基化合物进行了比较．结果表明，开、闭环夹心羰基化合物的性质介于开环夹心羰基化合物和闭环夹心羰基化合物之间，且更接近于开环夹心羰基化合物，开环配体与Ti，V间的化学键较强，对于化合物性质影响较大．

关键词: 开环夹心化合, 取代戊二烯基

Abstract:

The characterization of a series of carbonyl adducts of open titanocenes, open vanadocenes and half-open vanadocene was studied with IR, EPR and UV-VIS methods. The electronic structures of [2,4-(CH_3)_2C_5H_5]_2VCO, [2,4-(CH_3)_2C_5H_5]_2TiCO and [2,4-(CH_3)_2C_5H_5](C_5H_5)VCO have been calculated by EHMO mehtod. The compar ison between carbonyl adducts of open vanadocene, half-open vanadoce and vanadocene has been carried out and the results show that the properties of half-open vanadoce lie between open vanadoce and vanadocene, and tend to open vanadocene. The bond of vanaium-pentadienyl is stronger than that of vanadium-cyclopentadienyl. The properties of half-open vanadocene are more affected by the pentadienyl ligand than by the cyclopentadienyl ligand.

Key words: Open metallocene, Pentadienyl