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Azaacene diradicals based on Non-Kekulé meta-quinodimethane with large two-photon cross-sections in the infrared spectral region [data]

Research Data associated with the related publication. Abstract: Non-Kekulé quinoidal azaacences m-A (1a,b) were synthesized and compared to their para- and ortho-quinodimethane analogues. m-A display high diradical characters (1b: y0 = 0.88) due to their meta-quinodimethane (m-QDM) topology. Elect...

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Main Authors: Fuchs, Kathleen (Author) , Oberhof, Nils (Author) , Sauter, Gabriel (Author) , Pollien, Audrey (Author) , Brödner, Kerstin (Author) , Rominger, Frank (Author) , Freudenberg, Jan (Author) , Dreuw, Andreas (Author) , Tegeder, Petra (Author) , Bunz, Uwe H. F. (Author)
Format: Database Research Data
Language:English
Published: Heidelberg Universität 2024-09-17
DOI:10.11588/data/R3IMSQ
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Online Access:Verlag, kostenfrei, Volltext: https://doi.org/10.11588/data/R3IMSQ
Verlag, kostenfrei, Volltext: https://heidata.uni-heidelberg.de/dataset.xhtml?persistentId=doi:10.11588/data/R3IMSQ
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Author Notes:KathleenFuchs, Nils Oberhof, Gabriel Sauter, Audrey Pollien, Kerstin Brödner, Frank Rominger, Jan Freudenberg, Andreas Dreuw, Petra Tegeder, Uwe H.F. Bunz
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Summary:Research Data associated with the related publication. Abstract: Non-Kekulé quinoidal azaacences m-A (1a,b) were synthesized and compared to their para- and ortho-quinodimethane analogues. m-A display high diradical characters (1b: y0 = 0.88) due to their meta-quinodimethane (m-QDM) topology. Electron paramagnetic, nuclear magnetic resonance spectroscopies and supraquantum interference device measurements in combination with quantum-chemical calculations revealed singlet ground states for m-A with singlet-triplet gaps ΔEST (0.13-0.25 kcal mol-1) and thermally populated triplet states. These non-Kekulé structures are over all void of zwitterionic character and possess record high two-photon absorption cross sections over a broad spectral range in the nearinfrared.
Item Description:Gefördert durch: Deutsche Forschungsgemeinschaft (SFB) 1249 - Project Number 281029004; Projects A1, B1 and B6
Gesehen am 19.09.2024
Physical Description:Online Resource
DOI:10.11588/data/R3IMSQ

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