Non-Kekule meta-Quinodimethane Singlet Diradicals Based on Classical N-Heterocyclic Carbenes

Steffenfauseweh, Henric; Rottschäfer, Dennis; Vishnevskiy, Yury; Neumann, Beate; Stammler, Hans-Georg; de Bruin, Bas; Ghadwal, Rajendra

Non-Kekule meta-Quinodimethane Singlet Diradicals Based on Classical N-Heterocyclic Carbenes

Steffenfauseweh H, Rottschäfer D, Vishnevskiy Y, Neumann B, Stammler H-G, de Bruin B, Ghadwal R (2024)
Chemistry - A European Journal : e202403029.

Zeitschriftenaufsatz | Veröffentlicht | Englisch

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DOI

https://doi.org/10.1002/chem.202403029

Autor*in

Steffenfauseweh, Henric^UniBi; Rottschäfer, Dennis^UniBi; Vishnevskiy, Yury^UniBi; Neumann, Beate^UniBi; Stammler, Hans-Georg^UniBi; de Bruin, Bas; Ghadwal, Rajendra^UniBi

Einrichtung

Fakultät für Chemie > Anorganische Chemie und Strukturchemie
Fakultät für Chemie > Anorganische Chemie II

Abstract / Bemerkung

Diradicals based on a meta-quinodimethane (m-QDM) scaffold generally have a triplet ground state and are rather scarce. Herein, m-QDM-based non-Kekule diradicals [3,3'-(NHC)2BP] (3-NHC) (NHC = SIPr = C{N(Dipp)CH2}2; IPr = C{N(Dipp)CH}2, Me-IPr = C{N(Dipp)CMe}2; Dipp = 2,6-iPr2C6H3; BP = 1,1'-C6H3C6H3) featuring N-heterocyclic carbene (NHC) pendants are reported as crystalline solids. The EPR spectra of 3-NHC show both allowed (Dms = 1) and forbidden (Dms = 2; 'half-field') transitions characteristic for triplet diradicals. Variable temperature EPR studies however reveal a singlet ground state for 3-SIPr. Consistent with the EPR spectra, calculations predict a remarkably small (open-shell) singlet-triplet energy gap (DeltaEST ≤ 0.26 kcal/mol) for the 3-NHC compounds. The calculated singlet diradical character for the ground states of the 3-NHC compounds amounts to ~99%. © 2024 Wiley‐VCH GmbH.

Erscheinungsjahr

2024

Zeitschriftentitel

Chemistry - A European Journal

Art.-Nr.

e202403029

eISSN

1521-3765

Page URI

https://pub.uni-bielefeld.de/record/2992104

Zitieren

Steffenfauseweh H, Rottschäfer D, Vishnevskiy Y, et al. Non-Kekule meta-Quinodimethane Singlet Diradicals Based on Classical N-Heterocyclic Carbenes. Chemistry - A European Journal . 2024: e202403029.

Steffenfauseweh, H., Rottschäfer, D., Vishnevskiy, Y., Neumann, B., Stammler, H. - G., de Bruin, B., & Ghadwal, R. (2024). Non-Kekule meta-Quinodimethane Singlet Diradicals Based on Classical N-Heterocyclic Carbenes. Chemistry - A European Journal , e202403029. https://doi.org/10.1002/chem.202403029

Steffenfauseweh, Henric, Rottschäfer, Dennis, Vishnevskiy, Yury, Neumann, Beate, Stammler, Hans-Georg, de Bruin, Bas, and Ghadwal, Rajendra. 2024. “Non-Kekule meta-Quinodimethane Singlet Diradicals Based on Classical N-Heterocyclic Carbenes”. Chemistry - A European Journal : e202403029.

Steffenfauseweh, H., Rottschäfer, D., Vishnevskiy, Y., Neumann, B., Stammler, H. - G., de Bruin, B., and Ghadwal, R. (2024). Non-Kekule meta-Quinodimethane Singlet Diradicals Based on Classical N-Heterocyclic Carbenes. Chemistry - A European Journal :e202403029.

Steffenfauseweh, H., et al., 2024. Non-Kekule meta-Quinodimethane Singlet Diradicals Based on Classical N-Heterocyclic Carbenes. Chemistry - A European Journal , : e202403029.

H. Steffenfauseweh, et al., “Non-Kekule meta-Quinodimethane Singlet Diradicals Based on Classical N-Heterocyclic Carbenes”, Chemistry - A European Journal , 2024, : e202403029.

Steffenfauseweh, H., Rottschäfer, D., Vishnevskiy, Y., Neumann, B., Stammler, H.-G., de Bruin, B., Ghadwal, R.: Non-Kekule meta-Quinodimethane Singlet Diradicals Based on Classical N-Heterocyclic Carbenes. Chemistry - A European Journal . : e202403029 (2024).

Steffenfauseweh, Henric, Rottschäfer, Dennis, Vishnevskiy, Yury, Neumann, Beate, Stammler, Hans-Georg, de Bruin, Bas, and Ghadwal, Rajendra. “Non-Kekule meta-Quinodimethane Singlet Diradicals Based on Classical N-Heterocyclic Carbenes”. Chemistry - A European Journal (2024): e202403029.

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