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Abstract
Radical emitters have attracted considerable interest because of their potential to surpass the limitations of singlet emitters due to spin statistics, thereby revolutionizing organic LEDs. Utilizing the well-known Pariser-Parr-Pople (PPP) model for correlated electrons in π-conjugated systems, we perform extended CISDT (XCISDT) calculations to explore the photophysics of various phenalenyl radicals differently decorated with nitrogen atoms. By introducing the PPP particle-hole difference operator and connecting it to DFT calculations, we offer a new tool for predicting highly emissive organic radicals using ground state quantum chemistry methods.
Supplementary materials
Title
Supporting Information
Description
Electronic Supplementary Information (SI) available: Sec. S1 contains the PPP model in the
Hartree-Fock approximation; Sec. S2 collects additional results obtained for different model
parameters values as well as different molecular geometries (i.e., angles and bond lengths);
Sec. S3 provides further details on alternant hydrocarbons and particle-hole symmetry;
Sec. S4 deals with the effect of high order excitations on the ground state energy; Sec. S5
contains CASSCF and CASPT2 results for PLY, PLY-3N, and PLY-6N; Sec. S6 deals with
the inductive effects in the PLY radical; Sec. S7 collects the difference operator derivation;
Sec. S8 collects color maps obtained decorating sites 1, 3, 5, 7, 9, and 11 with electron-
acceptor atoms; Sec. S9 collects results obtained for some additional nitrogen-decorated
phenalenyl radicals.
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