Theoretical and Computational Chemistry

Rational Construction of Organic Electronic Devices Based on S-Indacene Fragments



Herein, we report the computational investigation of s-indacene as a viable candidate for the construction of organic electronic devices.
We also investigate the effect of molecular topology on the frontier energy levels of the s-indacene fragments and the possibility of
tuning the frontier energy levels by a rational choice of substituents and bridging groups. The rationale behind the choice of s-indacene
fragments as the basis for the construction of 2D organic electronic devices with tailor-made properties can be extended towards the construction
of other 2D covalent organic frameworks with applications in organic electronics and spintronics.


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