Effect of tert-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

doi:10.1039/d1cc05671a

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

Chem Commun (Camb). 2021 Dec 3;57(96):12972-12975. doi: 10.1039/d1cc05671a.

Authors

Ping Zhou¹, Ulrich Aschauer¹, Silvio Decurtins¹, Thomas Feurer², Robert Häner¹, Shi-Xia Liu¹

Affiliations

¹ Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, Bern CH-3012, Switzerland. shi-xia.liu@unibe.ch.
² Institute of Applied Physics, University of Bern, Sidlerstrasse 5, Bern CH-3012, Switzerland.

Abstract

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.