USE OF MODERN ELECTRON TRANSFER THEORIES TO DETERMINE ELECTRONIC COUPLING MATRIX ELEMENTS IN INTRAMOLECULAR SYSTEMS

摘要: The dependence of the donor/acceptor electronic coupling on topology donor−bridge−acceptor (DBA) molecules is probed experimentally and theoretically. temperature photoinduced electron-transfer rate constants analyzed with a semiclassical model to extract matrix elements |V| low-frequency reorganization energy at 295 K, λo(295 K), for four rigid DBA molecules. sensitivity models parameters used fit data are extensively investigated. treatment energy's has significant impact analysis. identity principal pathways determined molecular linkages that propagate symmetry allowed interactions forbidden interactions. For case, these analyses demonstrate solvent molecules...