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Citation: Li Cun, Wu Weixiong, Pen Xin, Chao Qirong, You Xiaozeng, Dai Anbang. ¹³C NMR CHEMICAL SHIFT CALCULATION FOR THE 1, 1'-DISUBSTITUTED FERROCENE COMPOUNDS[J]. Acta Physico-Chimica Sinica, ;1986, 2(01): 73-76. doi: 10.3866/PKU.WHXB19860112 shu

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

1.
Coordination Chemistry Institute, Nanjing University

Received Date: 10 May 1985
Available Online: 15 February 1986

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