Theoretical study on the correlation between open-shell electronic structures and third-order nonlinear optical properties in one-dimensional chains of π-radicals

This paper theoretically investigated the correlation between open-shell electronic structure and third-order nonlinear optical (NLO) properties of one-dimensional (1D) stacked chains of π-radicals. By employing the finite N-mer models consisting of methyl or phenalenyl radicals with different stacking distances, we evaluated the average and standard deviation of diradical characters yi... Show more