Solution-based intramolecular singlet fission in cross-conjugated pentacene dimers

Journal article

Publication Details

Author(s): Zirzlmeier J, Casillas R, Reddy R, Coto PB, Lehnherr D, Chernick E, Papadopoulos I, Thoss M, Tykwinski R, Guldi DM
Journal: Nanoscale
Publication year: 2016
Volume: 8
Journal issue: 19
Pages range: 10113-10123
ISSN: 2040-3364
eISSN: 2040-3372


We show unambiguous and compelling evidence by means of pump-probe experiments, which are complemented by calculations using ab initio multireference perturbation theory, for intramolecular singlet fission (SF) within two synthetically tailored pentacene dimers with cross-conjugation, namely XC1 and XC2. The two pentacene dimers differ in terms of electronic interactions as evidenced by perturbation of the ground state absorption spectra stemming from stronger through-bond contributions in XC1 as confirmed by theory. Multiwavelength analysis, on one hand, and global analysis, on the other hand, confirm that the rapid singlet excited state decay and triplet excited state growth relate to SF. SF rate constants and quantum yields increase with solvent polarity. For example, XC2 reveals triplet quantum yields and rate constants as high as 162 $±$ 10% and (0.7 $±$ 0.1) $\times$ 1012 s-1, respectively, in room temperature solutions.

FAU Authors / FAU Editors

Chernick, Erin
Sonderforschungsbereich 953/2 Synthetische Kohlenstoffallotrope
Guldi, Dirk Michael Prof. Dr.
Lehrstuhl für Physikalische Chemie I
Papadopoulos, Ilias
Lehrstuhl für Physikalische Chemie I
Thoss, Michael Prof. Dr.
Professur für Theoretische Physik mit dem Schwerpunkt Elektronentransport in Molekülen
Tykwinski, Rik Prof.
Lehrstuhl für Organische Chemie I
Zirzlmeier, Johannes
Lehrstuhl für Physikalische Chemie I

Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials

External institutions
University of Alberta

How to cite

Zirzlmeier, J., Casillas, R., Reddy, R., Coto, P.B., Lehnherr, D., Chernick, E.,... Guldi, D.M. (2016). Solution-based intramolecular singlet fission in cross-conjugated pentacene dimers. Nanoscale, 8(19), 10113-10123.

Zirzlmeier, Johannes, et al. "Solution-based intramolecular singlet fission in cross-conjugated pentacene dimers." Nanoscale 8.19 (2016): 10113-10123.


Last updated on 2019-21-03 at 10:53