π-σ-π型双稳态分子器件的分子内电子转移及外电场效应

Intramolecular electron-transfer in π-σ-π type of bistable molecular device and its dependence on the external electric field

将由联苯阴离子和中性萘之间通过刚性环己烷所连接的经典的电子转移体系作一构象修正,得到一个新的π-σ-π型分子.UHF/6-31G**研究表明,新体系具有较高的能垒和很小的电子转移耦合,而且其耦合几乎完全通过环己烷桥上的化学键实现.外电场效应的研究进一步发现,该体系的电荷可稳定地定域在联苯片段或萘片段上,仅当出现外部刺激(如电、光等),其电荷定域态才会迅速转变.因此,认为该体系可以作为双稳态分子器件材料的原型分子.

Intramolecular electron-transfer properties and their dependence on an external electric field are investigated for a modified π-σ-π molecular anion at the UHF/6-31G** level. Our study indicates that this molecule exhibits characteristics appropriate for bistable molecular device applications.