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Evolution of the Optical Gap in the Acene Series: Undecacene
Author(s) -
Shen Bin,
Tatchen Jörg,
SanchezGarcia Elsa,
Bettinger Holger F.
Publication year - 2018
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201802197
Subject(s) - acene , series (stratigraphy) , physics , biology , paleontology , quantum mechanics , molecule
Abstract Undecacene, the largest member of the acene family, was photogenerated in a polymer matrix under cryogenic conditions from a precursor with two α‐diketone bridges. The electronic absorption of undecacene extends into the NIR region, but the spectrum is dominated by two strong absorptions in the UV/Vis range. The HOMO–LUMO transition is continuously shifted to lower energies as the number of rings of the acene increases ( E vs. 1/ N , N =number of rings), which is in line with the strong electron correlation calculated by DFT/MRCI.