Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model
Gibu George,
Anton Stasyuk,
Miquel Solà i Puig
Abstract:This study introduces the Ground State Stability (GSS) rule that allows predicting the nature of the ground state of indenofluorene (IF)-type systems from the simple counting of the Clar pi-sextets in the closed- and open-shell configurations. The IF-type system exhibits a triplet ground state when acquiring double or more the number of Clar pi-sextet in the open-shell form relative to the closed-shell form; otherwise, it assumes an open-shell singlet ground state. Performed state-of-the-art DFT calculations a… Show more
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