0000000000004807
AUTHOR
Duy-khoi Dang
An Open-Shell Coronoid with Hybrid Chichibabin-Schlenk Conjugation.
A hexaradicaloid molecule with alternating Kekule and non-Kekule connectivities between adjacent spin centers was obtained by fusing two conjugation motifs in Chichibabin and Schlenk hydrocarbons into a coronoid structure. 1 H NMR, ESR, and SQUID experiments and computational analyses show that the system has a singlet ground state with a significant hexaradicaloid character (γ0 =0.826, γ1 =γ2 =0.773). It has multiple thermally accessible high-spin states (up to the septet), with uniform energy gaps of ca 1.0 kcal mol-1 between consecutive multiplicities. In line with its open-shell character, the coronoid has a small electronic band gap (ca. 0.8 eV) and undergoes two consecutive one-electr…
CCDC 2087056: Experimental Crystal Structure Determination
Related Article: Bibek Prajapati, Duy-Khoi Dang, Piotr J. Chmielewski, Marcin A. Majewski, Tadeusz Lis, Carlos J. Gómez-García, Paul M. Zimmerman, Marcin Stępień|2021|Angew.Chem.,Int.Ed.|60|22496|doi:10.1002/anie.202109273
CCDC 2087057: Experimental Crystal Structure Determination
Related Article: Bibek Prajapati, Duy-Khoi Dang, Piotr J. Chmielewski, Marcin A. Majewski, Tadeusz Lis, Carlos J. Gómez-García, Paul M. Zimmerman, Marcin Stępień|2021|Angew.Chem.,Int.Ed.|60|22496|doi:10.1002/anie.202109273