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Vol. 26 No. 2 (2014): Vol 26 Issue 2

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Hydrogen-Atom Addition to Adenine-Thymine Base Pair: Structural Perturbation and Electronic Properties

https://doi.org/10.14233/ajchem.2014.15573
Yuexia Lin
School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, P.R. China *Corresponding author: E-mail: hongyanw@home.swjtu.edu.cn
Hongyan Wang*
School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, P.R. China *Corresponding author: E-mail: hongyanw@home.swjtu.edu.cn
Feng Zhang
School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, P.R. China *Corresponding author: E-mail: hongyanw@home.swjtu.edu.cn
Simin Gao
School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, P.R. China *Corresponding author: E-mail: hongyanw@home.swjtu.edu.cn
Yingxi Wu
School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, P.R. China *Corresponding author: E-mail: hongyanw@home.swjtu.edu.cn

Asian Journal of Chemistry, Vol. 26 No. 2 (2014): Vol 26 Issue 2

Abstract

Geometry structures, relative energies and electron affinities of the 14 isomers generated by hydrogen-atom addition to the Watson-Crick adenine-thymine base pair were studied theoretically using B3LYP/DZP++ method. When a hydrogen-atom adds to atoms adjacent to two hydrogen-bonds and atoms within the C4=C5 bond shared by the five-membered and six-membered rings of adenine, the planarity for adenine-thymine (AT) base pair is destroyed. Generally, structures which a hydrogen-atom adds to atoms remote from hydrogen-bonds lie lower energy. The lowest energy radical is H•AC8T that with the hydrogen-atom attached to the C8 position of adenine. Structures (AT+H)• which hydrogen-atom addition to C atom are more likely to adsorb electron to form anions, because of the larger adiabatic electron affinity and positive vertical detachment energy, than those tautomers which hydrogen-atom addition to N or O atom.

Keywords

Density functional theory DNA damage Base pair Electron affinity Hydrogen bond.
Lin, Y., Wang*, H., Zhang, F., Gao, S., & Wu, Y. (2014). Hydrogen-Atom Addition to Adenine-Thymine Base Pair: Structural Perturbation and Electronic Properties. Asian Journal of Chemistry, 26(2), 489–494. https://doi.org/10.14233/ajchem.2014.15573
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