How Do Defects in Carbon Nanostructures Regulate the Photoinduced Electron Transfer Processes? The Case of Phenine Nanotubes

Photoinduced electron transfer is studied in a series of inclusion complexes of structurally modified phenine nanotubes (pNT) with C70 using the TD-DFT method. Analysis of electronic properties of the complexes shows that the electron transfer is infeasible in pNT_4d⊃C70 built on the tetrameric array of [6]cyclo-meta-phenylene ([6]CMP) units. However, replacing one or more [6]CMP units with a coronene moiety enables electron transfer from pNT to C70. The generation of the charge separated states from the lowest locally excited states occurs on a sub-nanosecond time scale. Depending on the number of the [6]CMP units, the charge recombination rate varies from 1.8 ⋅ 107 to 3.1 ⋅ 102 s−1, i. e., five orders of magnitude