scholarly journals libwfa: Wavefunction analysis tools for excited and open‐shell electronic states

2022 ◽  
Author(s):  
Felix Plasser ◽  
Anna I. Krylov ◽  
Andreas Dreuw
Keyword(s):  
Electronic States ◽  
Open Shell ◽  
Analysis Tools ◽  
Wavefunction Analysis

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

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Isaac Alcón ◽  
Raúl Santiago ◽  
Jordi Ribas-Arino ◽  
Mercè Deumal ◽  
Ibério de P. R. Moreira ◽  
...  
Keyword(s):  
Conformational Changes ◽  
Electronic States ◽  
Closed Shell ◽  
Open Shell ◽  
External Control ◽  
Organic Radical ◽  
Nanoscale Device ◽  
Experimental Realization ◽  
Molecular Scale ◽  
Covalently Linked

AbstractControlling 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.

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