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Thermally Activated Delayed Fluorescent (TADF) molecules with Donor (D) -Acceptor (A) –Donor-Acceptor π-Conjugated Macrocycle structures have broad application potential in organic light-emitting diodes. In this paper, three D−A line type and one D−A−D−A π‑Conjugated Macrocycle molecules with same donor and acceptor groups are investigated using polarizable continuum model (PCM) combined with density functional theory (DFT) and time-dependent functional theory (TD-DFT) in solvent and film. It is found that the macrocyclic structure has a smaller energy gap (ΔEST) between the first singlet excited state (S1) and the first triplet excited state (T1) than the linear structure. The TADF property is also analyzed based on the calculation of spin–orbit coupling (SOC) and the (reverse) intersystem crossing (RISC) rates between S1 and T1. The macrocyclic molecules have larger SOC and faster RISC rates, which also well explains the experimental predictions and results. [Display omitted] • The macrocyclic structure has smaller △ES1-T1 as compared to the linear structure. • The macrocyclic molecules have larger SOC and faster RISC rates, which also well explains the experimental predictions and results. • Compared to the linear structure, the macrocyclic structure has a smaller reorganization energy and H-R factor. Thermally Activated Delayed Fluorescent (TADF) molecules with Donor (D) -Acceptor (A) –Donor-Acceptor π-Conjugated Macrocycle structures have broad application potential in organic light-emitting diodes. In this paper, three D − A line type and one D − A − D − A π‑Conjugated Macrocycle molecules with same donor and acceptor groups are investigated using polarizable continuum model (PCM) combined with density functional theory (DFT) and time-dependent functional theory (TD-DFT) in solvent and film. It is found that the macrocyclic structure has a smaller energy gap (ΔE ST) between the first singlet excited state (S 1) and the first triplet excited state (T 1) than the linear structure. The TADF efficiency is also analyzed based on the calculation of spin–orbit coupling (SOC) and the (reverse) intersystem crossing (RISC) rates between S 1 and T 1. The macrocyclic molecules have larger SOC and faster RISC rates, which also well explains the experimental predictions and results. [ABSTRACT FROM AUTHOR]

Organic luminophores of narrowband emission are considered a filter-less light resource, promising for high-resolution organic light-emitting diode (OLED) display technology. It is essentially feasible to achieve narrowband emission by manipulating the intrinsic structural relaxation and vibronic coupling in the excited state. On this basis, by the introduction of single bond-linked peripheral moieties of 4-methoxyphenyl into the benzo[c]benzo [7,8]quinolino[1,2,3-fg]acridine-7,11-dione (BAO) core, the resulting BAO-PMO is observed to exhibit better performance, achieving a full width at half-maximum (FWHM) of down to 27 nm/0.14 eV in toluene for the narrowest band compared with that of BAO (35 nm/0.20 eV). An effective strategy is thus proposed by the significant enhancement of the low-frequency vibronic coupling strength with simultaneous mitigation of the high-frequency ones to realize the control of structural relaxation. In consequence, the BAO-PMO based OLED device exhibits a narrowband green emission with an FWHM of 37 nm/0.18 eV. • Organic narrowband luminophores based on carbonyl-bridged triarylamine were shown. • The emission narrowing was achieved via vibronic coupling regulation of the excited-state configuration. • Doped OLEDs exhibit narrowband green emission with a full width at half-maximum of down to 37 nm. [ABSTRACT FROM AUTHOR]