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Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (2): 379.

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Quantum Chemical Studies on the Damage Mechanism of Hydroxyl Radical to Guanine

SHEN Yong-Li1, HAO Jin-Ku1,2*, CAO Ying-Yu2, YANG En-Cui2, LIU Shu-Wen2   

  1. 1. College of Chemistry, Nankai University, Tianjin 300071, China;
    2. College of Chemistry and Life Science, Tianjin Normal University, Tianjin 300387, China
  • Received:2009-03-04 Online:2010-02-10 Published:2010-02-10
  • Contact: HAO Jin-Ku. E-mail: haoeyou@eyou.com
  • Supported by:

    天津市自然科学基金(批准号: 023606411)和教育部重点科研项目基金(批准号: 03009)资助.

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Abstract:

Optimize the molecular structure of guanine with B3LYP/6-31G, the result show that the molecular is a planar structure. Searching the transition state of guanine reacted with hydroxyl radical under UB3LYP/6-31G. Internal reaction coordinate(IRC) calculation was carried under the same theoretical level. The result show that the planar structure is broken by the hydroxyl radical, the hydroxyl radical is added to the carbon-carbon double bond. More exact energies of all the stationary points on the reaction path were calculated under B3LYP/6-31G**. The activation energy was 28.0867 kJ/mol. AIM results showed that the carbon-carbon double bond became weaken in the transition state. The oxigon atom of the hydroxyl radical was bonded with C4 atom.

Key words: Adenosine; Hydroxyl radical; Density function theory(DFT); Internal reaction coordinate(IRC)

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