| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5415232 | Journal of Molecular Spectroscopy | 2011 | 7 Pages |
Abstract
⺠Novel donor and acceptor molecules are studied theoretically. ⺠An excellent agreement between the calculations and UPS of the disk-shape molecules in the condensed films. ⺠In the case of large PAHs both TD-DFT and DFT show a good estimate of optical gap. ⺠Coronene-hexaone is a strong donor with the nearly same EA of TCNQ. ⺠Hexamethoxy coronene is found to be a strong donor with the low EA and IP.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
S. Shahab Naghavi, Thomas Gruhn, Vajiheh Alijani, Gerhard H. Fecher, Claudia Felser, Katerina Medjanik, Dmytro Kutnyakhov, Sergej A. Nepijko, Gerd Schönhense, Ralph Rieger, Martin Baumgarten, Klaus Müllen,