Analysis of Configurations of Stable Spin Adducts of the O2-· Linear Nitrones

Chem. J. Chinese Universities

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Analysis of Configurations of Stable Spin Adducts of the O₂^-· Linear Nitrones

JI Yi-Qiong, WANG Zhao-Yi, WANG Lan-Fen, BAO Peng, LIU Yang*

State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China

Received:2008-04-18 Revised:1900-01-01 Online:2008-09-10 Published:2008-09-10
Contact: LIU Yang

Abstract

Abstract: Six linear nitrones, three DBN derivatives and their phosphoryl analogues, were first synthesized in this article, and the structures of their O₂^-·-spin trapping products, the nitroxides, were theoretically and experimentally analyzed. The theoretical calculations on the optimized geometries of the spin adducts, using DFT method at B3LYP/6-311+G(d,p)//B3LYP/6-31G(d) level, demonstrated that both the intromolecular H-bonds and their internal rotations around C—N bond are the key factors for stabilizing the spin adducts.

Key words: Free radical spin trap, Superoxide adduct, Linear nitrone, Density functional theory(DFT), Electron-spin Resonance(ESR)

CLC Number:

O623.71⁺5

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JI Yi-Qiong, WANG Zhao-Yi, WANG Lan-Fen, BAO Peng, LIU Yang*. Analysis of Configurations of Stable Spin Adducts of the O₂^-· Linear Nitrones
[J]. Chem. J. Chinese Universities, doi: .

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Analysis of Configurations of Stable Spin Adducts of the O₂^-· Linear Nitrones

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