【摘要】 在密度泛函B3LYP理论下,用6-31+G*基函数对碗烯C20H10分子与原子氧相互作用进行了理论研究。讨论了其几何结构,电子属性,反应能,绝热电子亲和势和绝热离子化能。结果表明,所有研究C20H10On都是热力学稳定的分子。C20H10O5具有较大的HOMO-LUMO能隙,因此具有较大的动力学稳定性。电子性质分析表明C20H10O5有较大的绝热电子亲和势,是一个很好的电子受体。更多还原

【Abstract】 A theoretical study of the interaction between oxygen atom and C20H10 has been performed by means of the B3 LYP hybrid density functional method using 6- 31 + G*basis set. The geometrical structures,electronic properties,reaction energies as well as adiabatic ionization potential and adiabatic electron affinity of the systems considered have been investigated. The results show that all the investigated derivatives are thermodynamically stable molecules. C20H10O5 has larger HOMO- LUMO gap,implying substantial kinetic stability. The electronic property analysis show that C20H10O5 could be excellent electron acceptor in consequence of it large adiabatic electron affinity.更多还原