Controlling pairing of π-conjugated electrons in 2D covalent organic radical frameworks via in-plane strain

Isaac Alcón (), Raúl Santiago, Jordi Ribas-Arino, Mercè Deumal, Ibério de P. R. Moreira and Stefan T. Bromley ()
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Isaac Alcón: Institut für Chemie und Biochemie, Physikalische und Theoretische Chemie, Freie Universität Berlin
Raúl Santiago: Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona
Jordi Ribas-Arino: Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona
Mercè Deumal: Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona
Ibério de P. R. Moreira: Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona
Stefan T. Bromley: Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona

Nature Communications, 2021, vol. 12, issue 1, 1-9

Abstract: Abstract Controlling the electronic states of molecules is a fundamental challenge for future sub-nanoscale device technologies. π-conjugated bi-radicals are very attractive systems in this respect as they possess two energetically close, but optically and magnetically distinct, electronic states: the open-shell antiferromagnetic/paramagnetic and the closed-shell quinoidal diamagnetic states. While it has been shown that it is possible to statically induce one electronic ground state or the other by chemical design, the external dynamical control of these states in a rapid and reproducible manner still awaits experimental realization. Here, via quantum chemical calculations, we demonstrate that in-plane uniaxial strain of 2D covalently linked arrays of radical units leads to smooth and reversible conformational changes at the molecular scale that, in turn, induce robust transitions between the two kinds of electronic distributions. Our results pave a general route towards the external control, and thus technological exploitation, of molecular-scale electronic states in organic 2D materials.

Date: 2021
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DOI: 10.1038/s41467-021-21885-y

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