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Citation: QI Shi-Fei, WANG Xiao-Nan, YANG Zhong-Zhi. Study on a Special Imine Adduct by Ab Initio and Atom-bond Electronegativity Equalization Methods[J]. Acta Physico-Chimica Sinica, ;2007, 23(11): 1714-1718. doi: 10.3866/PKU.WHXB20071111 shu

Study on a Special Imine Adduct by Ab Initio and Atom-bond Electronegativity Equalization Methods

1.
Faculty of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China

Received Date: 10 May 2007
Available Online: 17 September 2007

NMR chemical shifts of C8 adduct in the reaction of guanosine with N-acetyl-4-biphenyl nitrenium ion were studied using ab initio calculations. The results were in od agreement with experimental data. Additionally, the charges obtained by atom-bond electronegativity equalization method σπ (ABEEM σπ) also corresponded with the NMR chemical shifts. For imine adduct in the reaction of adenosine with N-acetyl-4-biphenyl nitrenium ion, theoretical NMR chemical shifts of some key C atoms were very different to the experimental values. Hence, it was predicted that the final adduct in studied reaction should include azepine adduct besides imine adduct.
- Imine adduct; Charge; NMR chemical shift
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