物理化学学报 >> 1988, Vol. 4 >> Issue (06): 578-586.doi: 10.3866/PKU.WHXB19880604

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有机金属化合物的振动光谱(Ⅱ)——1,1′-二甲基环戊二烯铁夹心化合物振动光谱的简正坐标计算

刘举正; 冯艳; 姜世梅; 赵文运; 梁映秋   

  1. 吉林大学理论化学研究所 长春
  • 收稿日期:1987-03-28 修回日期:1987-10-26 发布日期:1988-12-15
  • 通讯作者: 刘举正

THE VIBRATIONAL SPECTRA OF ORGANOMETALLIC COMPOUNDS (Ⅱ) FT-INFRARED, LASER RAMAN SPECTRA AND NORMAL COORDINATE CALCULATION FOR 1,1'-DIMETHYLFERROCENE

Liu Juzheng*; Feng Yan; Jiang Shimei; Zhao Wenyun; Liang Yinqiu   

  1. Institute of Theoretical Chemistry; Jilin University; Chang Chun
  • Received:1987-03-28 Revised:1987-10-26 Published:1988-12-15
  • Contact: Liu Juzheng

摘要: 测定了(CH_3Cp)_2Fe(Cp=C_5H_4~-)夹心化合物的Fourier变换红外光谱和激光Raman光谱, 并做了指认, 将G-F矩阵法计算得到的Cp_2M(M=Mn,Fe,Ru)夹心化合物的一套力常数, 完整地转移到该分子上, 计算得到的振动光谱频率与测得的基本一致。

Abstract: FT-IR and Laser Raman spectra of (CH_3Cp)_2Fe have been measured. On the basis of qualitative assignment the force constants of Cp_2M(M=Mn,Fe,Ru) obtained by G-F matrix have been translated to the molecule of (CH_3Cp)_2Fe, only the metal coordinate force constants have been adjusted. The same method of G-F matrix has been used for calculating the vibrational spectra frequencies of (CH_3Cp)_2Fe, the result is consistent with the observal one.