Effect of tert-butyl groups on electronic communication between redox units in tetrathiafulvalene-tetraazapyrene triads.

Ping ZhouUlrich AschauerSilvio DecurtinsThomas FeurerRobert Häner Shi-Xia Liu

Published in: Chemical communications (Cambridge, England) (2021)

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

Keyphrases

density functional theory
molecular dynamics
molecular dynamics simulations
molecular docking
atomic force microscopy
crystal structure
monte carlo