CSe_2和SeC_2的基态结构与抗氧化活性

THE GROUND STATES OF CSe_2 AND SeC_2 AND THEIR ANTIOXIDANT ACTIVITIES

采用B3LYP/6-311＋g（d）方法,计算CSe2和SeC2得到CSe2基态为gX∞1～,属于D∞h构型,SeC2基态为11～AX,属于C2v构型。CSe2和SeC2基态的能隙分别为4.5837和2.1543 eV,用同样方法计算的水分子基态的能隙为9.1899 eV,分别为CSe2和SeC2基态能隙的2.1和4.3倍。结合CSe2和SeC2基态的绝热电离势和电子亲和能,可见CSe2和SeC2基态的最低空轨道相对容易接受电子,体现了较强的抗氧化活性。比较而言,SeC2比CSe2的抗氧化活性更强一些。

Based on the geometry optimizations and frequency calculations with B3LYP/6-311＋g （d） method, the ground states of CSe2 and SeC2 were obtained. The ground state of CSe2 is X1∑g which belongs to Dooh configuration, and the ground state of SeC2 is ,X1A1 which belongs to C2v contiguration. The energy gaps for the ground states of CSe2 and SeC2 are 4.5837 and 2.1543 eV, respectively, which are quite smaller than 9.1899 eV for the ground state of H20 using the same methods, combined with the adiabatic ionization potentials and electron affinities analysis for the ground states of CSe2 and SeC2. The results indicate that the lowest unoccupied orbitals of the ground states of CSe2 and SeC2 are relatively easy to accept the radical electrons, i. e. the antioxidant activities for CSe2 and SeC2, furthermore, the antioxidant activity＇ of SeC2 is more intensive than CSe2.