应用从头计算和ABEEM方法研究一种特殊的亚胺加成物

doi:10.3866/PKU.WHXB20071111

Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (11): 1714-1718.doi: 10.3866/PKU.WHXB20071111

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

QI Shi-Fei; WANG Xiao-Nan; YANG Zhong-Zhi

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

Received:2007-05-10 Revised:2007-07-26 Published:2007-11-01
Contact: YANG Zhong-Zhi E-mail:zzyang@lnnu.edu.cn

Abstract

Abstract: 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 good 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.

Key words: Imine adduct, Charge, NMR chemical shift

MSC2000:

O641

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 Phys. -Chim. Sin., 2007, 23(11): 1714-1718.

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

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