密度泛函理论研究叶绿素a水合物的结构、结合能和电离能

Density Functional Theory Study on the Structure, Binding Energy and Ionization Energy of the Chlorophyll-a Hydrate

用M06-2X/6-311G(d,p)密度泛函理论对叶绿素a及其两种水合物的结构进行优化,然后用M06-2X/6-311++G(2d,2p)方法计算结合能和电离能。优化结果表明水合分子会使叶绿素a分子结构发生改变。结合能计算结果表明叶绿素a的二水合物比一水合物更为稳定。电离能计算结果表明随着叶绿素a水合分子数的增加,电离能逐渐减小,叶绿素a的水合有利于光合作用的发生。

The structures of chlorophyll-a and its two hydrates were optimized at the level of density functional theory M06-2X/6-311G （d, p）, and the binding energies and ionization energies were calculated using M06-2X/ 6-311 ＋ ＋ G （2d, 2p） method. The optimized results show that the water can change the structure of chlorophyll- a. The results of binding energies suggest that the chlorophyll-a dihydrate is more stable than monohydrate. The i- onization energy results indicate that the ionization energies decrease gradually with the increase of the number of water, and photosynthesis is more likely to occur with the existence of water.