Azaacene Diradicals Based on Non-Kekulé Meta-Quinodimethane with Large Two-Photon Cross-Sections in the Infrared Spectral Region [data]

DOI

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.

Identifier
DOI https://doi.org/10.11588/data/R3IMSQ
Metadata Access https://heidata.uni-heidelberg.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.11588/data/R3IMSQ
Provenance
Creator Dr. Fuchs, Kathleen; Oberhof, Nils; Sauter, Gabriel; Pollien, Audrey; Brödner, Kerstin; Dr. Rominger, Frank; Dr. Freudenberg, Jan; Prof. Dr. Dreuw, Andreas; Prof. Dr. Tegeder, Petra; Prof. Dr. Bunz, Uwe H. F.
Publisher heiDATA
Contributor Uwe H. F. Bunz
Publication Year 2024
Funding Reference Deutsche Forschungsgemeinschaft (SFB) 1249 - Project Number 281029004; Projects A1, B1 and B6
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Uwe H. F. Bunz (Heidelberg University, Institute of Organic Chemistry)
Representation
Resource Type Dataset
Format application/zip; text/plain
Size 62591; 571489; 290860; 13488542; 316451007; 4188; 28417; 1282997
Version 1.0
Discipline Chemistry; Natural Sciences