Electric Field Induced Intramolecular Electron Transfer in Spiro π-Electron Systems and Their Suitability as Molecular Electronic Devices. A Theoretical Study

Intramolecular electron-transfer properties and their dependence on an external electric field are studied for a typical rigid spiro π-σ-π molecular cation by ab initio MO methods. Our study indicates that the molecule exhibits characteristics appropriate for molecular device applications. Formulas and algorithms are presented for the calculation of the ubiquitous electron-transfer matrix element.