Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals<xref rid="cpb_27_2_027102_fn1" ref-type="fn">*</xref> <fn id="cpb_27_2_027102_fn1"> <label>*</label> <p>Project supported by the National Natural Science Foundation of China (Grant Nos. 11564015 and 61404062), the Research Fund for the Doctoral Program of China (Grant No. 3000990110), and the Fund for Distinguished Young Scholars of Jiangxi Science & Technology Normal University (Grant Nos. 2015QNBJRC002 and 2016QNBJRC006).</p> </fn>

Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals* *

Project supported by the National Natural Science Foundation of China (Grant Nos. 11564015 and 61404062), the Research Fund for the Doctoral Program of China (Grant No. 3000990110), and the Fund for Distinguished Young Scholars of Jiangxi Science & Technology Normal University (Grant Nos. 2015QNBJRC002 and 2016QNBJRC006).

Tan Rongri^{1, 2, †}, Liu Huixuan¹, Xun Damao¹, Zong Wenjun¹

(color online) Optimized structures (B3LYP/6-311++G(d,p)) with selected geometrical parameters (distances in unit Å) of reactant complexes (RC), transition states (TS), and products (PC) in the hydroxylation at C2 (a), C4 (b), C5 (c), C6 (d) of adenine by an ·OH free radical in gas phase, except for C8 site whose geometrical parameters are given by MP2/6-311++G(d,p) level (The plot is not given in Fig. 3).