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

• Verfasst von: Fuchs, Kathleen [VerfasserIn]
• Verfasst von: Oberhof, Nils [VerfasserIn]
• Verfasst von: Sauter, Gabriel [VerfasserIn]
• Verfasst von: Pollien, Audrey [VerfasserIn]
• Verfasst von: Brödner, Kerstin [VerfasserIn]
• Verfasst von: Rominger, Frank [VerfasserIn]
• Verfasst von: Freudenberg, Jan [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Verfasst von: Tegeder, Petra [VerfasserIn]
• Verfasst von: Bunz, Uwe H. F. [VerfasserIn]
• Titel: Azaacene diradicals based on Non-Kekulé meta-quinodimethane with large two-photon cross-sections in the infrared spectral region [data]
• Verf.angabe: KathleenFuchs, Nils Oberhof, Gabriel Sauter, Audrey Pollien, Kerstin Brödner, Frank Rominger, Jan Freudenberg, Andreas Dreuw, Petra Tegeder, Uwe H.F. Bunz
• Verlagsort: Heidelberg
• Verlag: Universität
• E-Jahr: 2024
• Jahr: 2024-09-17
• Umfang: 1 Online-Ressource (8 Files)
• Fussnoten: Gefördert durch: Deutsche Forschungsgemeinschaft (SFB) 1249 - Project Number 281029004; Projects A1, B1 and B6 ; Gesehen am 19.09.2024
• DOI: doi:10.11588/data/R3IMSQ
• Datenträger: Online-Ressource
• Dokumenttyp: Forschungsdaten
• Dokumenttyp: Datenbank
• Sprache: eng
• Bibliogr. Hinweis: Forschungsdaten zu: Fuchs, Kathleen, 1994 - : Azaacene diradicals based on Non-Kekulé meta-quinodimethane with large two-photon cross-sections in the infrared spectral region
• Sonstige Nr.: Grant number: DFG, SFB 1249, 281029004
• Sach-SW: Chemistry
• K10plus-PPN: 190299177X
• K10plus-PPN:
  Universitätsbibliothek
• Lokale URL UB: Zum Volltext

Abstract

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.