Acta Phys. -Chim. Sin. ›› 1986, Vol. 2 ›› Issue (01): 73-76.doi: 10.3866/PKU.WHXB19860112

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13C NMR CHEMICAL SHIFT CALCULATION FOR THE 1, 1'-DISUBSTITUTED FERROCENE COMPOUNDS

Li Cun; Wu Weixiong; Pen Xin; Chao Qirong; You Xiaozeng; Dai Anbang   

  1. Coordination Chemistry Institute, Nanjing University
  • Received:1985-05-10 Revised:1985-10-06 Published:1986-02-15

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Abstract: Two 1,1'-disubstituted ferrocene organometallic compounds 1,1'-dihydroxy-methylferrocene (Ⅰ) and 1,1'-diformylferrocene (Ⅱ) have been synthesised. The ~(13)C NMR spectra in CDCl_3 solution have been determined and assigned. A theoritical calculation of ~(13)C NMR chemical shift based on our INDO/σ program has been applied to these two compounds which included d orbitals. These are the most complicated compounds up to now for the chemical shift calculation, It is satisfied for the trend between the theoritical calculation and experiment.