2-溴-1,4-苯醌电子结构和电子亲和势的理论研究

Theoretical Study on the Electronic Structure and Electron Affinity Potential of 2-bromo-1,4-benzoquinone

采用密度泛函理论(DFT)方法,在B3LYP/6-311++G**水平上对2-溴-1,4-苯醌的能量梯度进行了优化,得到了其势能面上的稳定构型。并对其得电子前后的几何结构、电子结构、焓变及振动频率进行了讨论。结果表明:得到电子后2-溴-1,4-苯醌的几何结构和电子结构都发生了变化,但整体的分子构型仍为平面结构。

The electronic structure and electron affinity of 2-bromine-1,4-benzoquinone have been systematically investigated at the B3LYP/6-311++G**level of theory.The structural features,electronic structures,and vibrational frequencies have been discussed,respectively.As a result,the introduction of an additional electron has a slight effect on the geometry and electronic structure of title molecule.The overall molecular structure remains planar structure.