ABSTRACT
Computational analysis of organic radical species presents significant challenges. This study compares the efficacy of various DFT and wavefunction methods in predicting radical stabilisation energies, bond dissociation energies, and redox potentials for organic radicals. The hybrid meta-GGA M062X-D3(0), and the range-separated hybrids ωB97M-V and ωB97M-D3(BJ) emerged as the most reliable functionals, consistently providing accurate predictions across different basis sets including 6-311G**, cc-pVTZ, and def2-TZVP.
ABSTRACT
Layered hybrid perovskites are based on organic spacers separating hybrid perovskite slabs. We employ arene and perfluoroarene moieties based on 1,4-phenylenedimethylammonium (PDMA) and its perfluorinated analogue (F-PDMA) in the assembly of hybrid layered Dion-Jacobson perovskite phases. The resulting materials are investigated by X-ray diffraction, UV-vis absorption, photoluminescence, and solid-state NMR spectroscopy to demonstrate the formation of layered perovskite phases. Moreover, their behaviour was probed in humid environments to reveal nanoscale segregation of layered perovskite species based on PDMA and F-PDMA components, along with enhanced stabilities of perfluoroarene systems, which is relevant to their application.
