氢键对羟基自由基与鸟嘌呤反应影响的理论研究

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Theoretical Studies of Effect of Hydrogen Bond on Reaction of Hydroxyl Radicals and Guanine

WANG Yinghui, XUE Haoming, MA Bin, LI Zongxuan, MA Yating, MA Lei, WEI Simin

Fig.3 Spin density and relative energy(kJ/mol) for related species along with C4(black) and C5 pathway(red) obtained at IEFPCM/M06⁃2X/6⁃31++G(d, p) and IEFPCM/M06⁃2X/6⁃311++G(d, p) level, respectively The structural formulas in the curves are derived from the oxidized G.