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Title: N,N-dialkylaniline-substituted tetraethynylethenes: A new class of chromophores possessing an emitting charge-transfer state. Experimental and computational studies
Authors: Gobbi, Luca
Elmacı, Nuran
Lüthi, Hans Peter
Diederich, François
Keywords: Alkynes
Charge transfer
Density functional calculations
Aniline compounds
Issue Date: Jul-2001
Publisher: John Wiley and Sons Inc.
Source: Gobbi, L., Elmacı, N., Lüthi, H. P., and Diederich, F. (2001). N,N-dialkylaniline-substituted tetraethynylethenes: A new class of chromophores possessing an emitting charge-transfer state. Experimental and computational studies. ChemPhysChem, 2(7), 423-433. doi:10.1002/1439-7641(20010716)2:7<423::AID-CPHC423>3.0.CO;2-R
Abstract: The photophysical properties of N,N-dimethylaniline- (DMA) substituted tetraethynylethene (TEE; 3,4-diethynylhex-3-ene-1,5-diyne) and related derivatives were investigated in a joint experimental and computational study. Measurements of the electronic emission spectra showed that these novel chromophores display a dual fluorescence which strongly depends on solvent polarity. Computational studies suggest that the twisted intramolecular charge-transfer state (TICT) model offers a possible explanation for the experimentally observed dual fluorescence. Time-dependent density functional calculations revealed that the initial excited state reached upon photoirradiation relaxes to a lower-energy TICT state in which either the dimethylamino group is twisted into an orthogonal position with respect to the remaining planar arylated TEE moiety or the entire DMA donor group takes an orthogonal orientation with respect to the rigid, planar TEE acceptor moiety. For the compounds investigated, the charge-transfer state responsible for the strongly solvent-dependent luminescence is directly connected with the initial excited state, namely, no crossing of states is involved.
ISSN: 1439-4235
Appears in Collections:Chemistry / Kimya
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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