On the Potential Energy Surface of the Pyrene Dimer DOI Open Access
Jiřı́ Czernek, Jiřı́ Brus

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(19), P. 10762 - 10762

Published: Oct. 6, 2024

Knowledge of reliable geometries and associated intermolecular interaction energy (ΔE) values at key fragments the potential surface (PES) in gas phase is indispensable for modeling various properties pyrene dimer (PYD) other important aggregate systems a comparatively large size (ca. 50 atoms). The performance domain-based local pair natural orbital (DLPNO) variant coupled-cluster theory with singles, doubles perturbative triples complete basis set limit [CCSD(T)/CBS] method highly accurate predictions ΔE variety regions PES was established representative pi-stacked dimers, which also includes PYD. For distance between stacked monomers close to value such minimum structure, an excellent agreement canonical CCSD(T)/CBS results their DLPNO counterparts found. This finding enabled us accurately characterize lowest-lying configurations PYD, physical origin stabilization thoroughly analyzed. proposed DLPNO-CCSD(T)/CBS procedure should be applied aim safely locating global firmly establishing pertaining even larger dimers studies packing motifs organic electronic devices novel materials.

Language: Английский

A Comparative Investigation on Excimer Fluorescence toward Its Bright Future DOI Creative Commons
Shiyin Wang, Haichao Liu,

Shuaiqiang Zhao

et al.

Chemical Science, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

An anthracene-based inter-excimer and intra-excimer were constructed, their PLQYs can be ranked based on the environmental rigidity excimer stability.

Language: Английский

Citations

0
Antagonistic Effects of Distance and Overlap toward Anomalous Pressure-Induced Blueshift of π–π Excimer Fluorescence in 9-(2,2-Diphenylvinyl)anthracene Crystals DOI

Xinqi Yang,

Yuxiang Dai, Haichao Liu

et al.

Journal of the American Chemical Society, Journal Year: 2025, Volume and Issue: 147(6), P. 5300 - 5309

Published: Jan. 30, 2025

Piezochromic materials usually exhibit a gradual redshift of emission as pressure increases due to the formation low-energy "dark" state, e.g., excimer. However, our study presents an anomalous excimer-based pressure-induced blueshift. A crystal was investigated here with discrete π-π anthracene dimer stacking and excimer emission, is characterized by overshifted off-center pattern. Intriguingly, under isotropic hydrostatic pressure, this exhibits negative linear compressibility almost along c-axis unit cell. Furthermore, antagonistic effect between overlap ratio (Sπ-π) interplanar distance (Dπ-π) within on identified: reduced Dπ-π typically dominates redshift, while decreasing Sπ-π can cause When reaches around 5.00 GPa, fluorescence unexpected blueshift, indicating reign Sπ-π. This not only sheds light modulation properties noncovalent interactions but also introduces innovative approach piezochromism.

Language: Английский

Citations

0
Tailoring pyrene excimer luminescence via controlled sulfur oxidation DOI

Zhou‐An Xia,

Mingming Yao,

Shiyin Wang

et al.

Journal of Materials Chemistry C, Journal Year: 2024, Volume and Issue: 12(25), P. 9305 - 9311

Published: Jan. 1, 2024

Manipulation of the oxidation degree sulfur is carried out to synthesize sulfide-, sulfoxide- and sulfone-substituted pyrenes, fine-tune electronic effect stiffness molecules, obtain optimal luminous efficiency excimers.

Language: Английский

Citations

1
Recent Progress in Solid-State Room Temperature Afterglow Based on Pure Organic Small Molecules DOI Creative Commons
Xin Shen, Wanhua Wu, Cheng Yang

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(13), P. 3236 - 3236

Published: July 8, 2024

Organic room temperature afterglow (ORTA) can be categorized into two key mechanisms: continuous thermally activated delayed fluorescence (TADF) and room-temperature phosphorescence (RTP), both of which involve a triplet excited state. However, states are easily quenched by non-radiative transitions due to oxygen molecular vibrations. Solid-phase systems provide conducive environment for excitons constrained motion limited permeation within closely packed molecules. The stimulated state tends release energy through radiative transitions. Despite numerous reports on RTP in solid-phase recent years, the complexity these precludes formulation universal theory elucidate underlying principles. Several strategies achieving ORTA luminescence solid phase have been developed, encompassing crystallization, polymer host-guest doping, small molecule doping. Many exhibit luminescent responses various physical stimuli, including light stimulation, mechanical solvent vapor exposure. appearance intriguing phenomena underscores their significant potential applications areas such as sensing, biological imaging, information security.

Language: Английский

Citations

1
Facilitating Intrinsic Delayed Fluorescence of Conjugated Emitters by Inter-Chromophore Interaction DOI Creative Commons
Yixuan Gao,

Yingman Sun,

Zilong Guo

et al.

Chemical Science, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

Delayed fluorescence (DF) is a unique emitting phenomenon of great interest for important applications in organic optoelectronics. In general, DF requires well-separated frontier orbitals, inherently corresponding to charge transfer (CT)-type emitters. However, facilitating intrinsic local excited (LE)-type conjugated emitters remains very challenging. Aiming overcome this obstacle, we demonstrate new molecular design strategy with DF-inactive B,N-multiple resonance (MR) emitter as model system. Without the necessity doping heavy atoms, synthesized co-facial dimer which an excimer-like state (S

Language: Английский

Citations

1
On the Potential Energy Surface of the Pyrene Dimer DOI Open Access
Jiřı́ Czernek, Jiřı́ Brus

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(19), P. 10762 - 10762

Published: Oct. 6, 2024

Knowledge of reliable geometries and associated intermolecular interaction energy (ΔE) values at key fragments the potential surface (PES) in gas phase is indispensable for modeling various properties pyrene dimer (PYD) other important aggregate systems a comparatively large size (ca. 50 atoms). The performance domain-based local pair natural orbital (DLPNO) variant coupled-cluster theory with singles, doubles perturbative triples complete basis set limit [CCSD(T)/CBS] method highly accurate predictions ΔE variety regions PES was established representative pi-stacked dimers, which also includes PYD. For distance between stacked monomers close to value such minimum structure, an excellent agreement canonical CCSD(T)/CBS results their DLPNO counterparts found. This finding enabled us accurately characterize lowest-lying configurations PYD, physical origin stabilization thoroughly analyzed. proposed DLPNO-CCSD(T)/CBS procedure should be applied aim safely locating global firmly establishing pertaining even larger dimers studies packing motifs organic electronic devices novel materials.

Language: Английский

Citations

0