Effect oftert-butyl groups on electronic communication between redox units in tetrathiafulvalene-tetraazapyrene triads

Abstract

The electronic effect oftert-butyl groups on intramolecular through-bond interactions between redox units in tetrathiafulvalene-tetraazapyrene (TAP) triads is investigated. The insertion oftert-butyl groups raises the TAP-localised LUMO level by 0.21 eV, in fairly good agreement with 0.17 eV determined by DFT calculations.