Effect of <i>tert</i>-butyl groups on electronic communication between redox units in tetrathiafulvalene-tetraazapyrene triads
Ping Zhou, Ulrich Aschauer, Silvio Decurtins, Thomas Feurer, Robert Häner, Shi‐Xia Liu
Abstract
-butyl groups raises the TAP-localised LUMO level by 0.21 eV, in fairly good agreement with 0.17 eV determined by DFT calculations.
Topics & Concepts
TetrathiafulvaleneIntramolecular forceRedoxHOMO/LUMOChemistryElectronic effectCrystallographyPhotochemistryStereochemistryOrganic chemistryMoleculeSteric effectsOrganic and Molecular Conductors ResearchMagnetism in coordination complexesPhotochemistry and Electron Transfer Studies