Theoretical Understanding of AIE Phenomena Through Computational Chemistry

Peng, Qian; Niu, Yingli; Wu, Qun-Yan; Gao, Xing; Shuai, Zhigang

doi:10.1002/9781118735183.ch17

Cited by 3 publications

(5 citation statements)

References 158 publications

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“…The total reorganization energies calculated in solution are 0.680, 0.913, 0.546, and 0.508 eV for compounds 1 – 4 , respectively, at the B3LYP/6-31G** level (see Table S10). Predicted values are of the same order of magnitude as those from previous studies. ,− Similar results were obtained at the PBE0/6-31G** level (see Table S10). Moreover, as expected, they follow the same relative order as the calculated Stokes shift in solution.…”

Section: Resultssupporting

confidence: 82%

Butterfly Molecules: How Cross-Stacking Determines Bulk Physical Properties

et al. 2018

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Butterfly shaped molecules are fascinating π-conjugated compounds that exhibit high fluorescence efficiencies in solid state. In this work, the photophysical properties of a set of four butterfly molecules are studied in solution and solid phase using density functional theory calculations. Semiconducting properties have also been evaluated to shed light into the potential applications of these compounds in electroluminescent devices. Reorganization energy has been calculated for both electronic excitation processes and ionizations showing that, when the molecules relax from both the excited charged state and the excited neutral state, there is a group of normal modes which always assist the relaxation process, irrespective of the electronic nature of the excited state. To our knowledge, this is the first work where this interesting conclusion has been evidenced by theoretical calculations. In addition, DFT calculations have been performed to elucidate the main geometric changes that occur in both the ground and excited (neutral) state when going from solution to solid state and also after the ionization process. A significant planarization of the electronic excited (neutral) state is predicted in both solution and solid phase that could restrict nonradiative deactivation pathways through intramolecular motions favoring the fluorescence emission. Our results point out that the selected compounds could be good candidates as materials for OLEDs due their excellent predicted intrinsic photophysical and charge transport properties.

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Section: Resultssupporting

confidence: 82%

Butterfly Molecules: How Cross-Stacking Determines Bulk Physical Properties

et al. 2018

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“…Different mechanisms have been proposed to explain the AIEE phenomenon such as the restriction of intramolecular motions (RIM), which includes the restriction of intramolecular rotations (RIR) and restriction of intramolecular vibrations (RIV), and the restricted access to conical intersections (RACI). These mechanisms have been applied to elucidate the origin of the AIEE effect in several luminogens through rigorous studies by Tang et al, − Shuai et al, − and Blancafort et al, , among others, combining both experimental and computational approaches. AIEE phenomenon has also been the object of different studies in organogel materials. , …”

Section: Resultsmentioning

confidence: 99%

Aggregation-Induced Enhanced Emission (AIEE) from N,N-Octyl-7,7′-diazaisoindigo-Based Organogel

et al. 2017

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A new kind of low molecular-mass organic gelator (LMOG) π-electrondeficient N,N-octyl-7,7′-diazaisoindigo (1) with aggregation-induced enhanced emission (AIEE) phenomenon is described. This organogel is capable of self-assembling through intermolecular H-bonding and π−π interactions between diazaisoindigo molecules. Its rheological properties, X-ray diffraction pattern, optical properties and theoretical calculations were investigated. The AIEE effect is exhibited in fluorescence during the formation of the supramolecular organogel, which persisted in the xerogel state, and the spectral red-shifts suggest the formation of J-type aggregates during the gelation process via π−π interactions in microbelts or 3D networks. Fluorescence lifetime and quantum yield significantly increase from dilute solution to the aggregate state. From a theoretical perspective, the effect of the aggregation of 1 on the photophysical properties was also studied by means of the density functional theory (DFT). In this sense, the lowest energy electronic transitions were calculated for both the single molecule and different size aggregates in order to predict spectral shifts. In addition, the geometry and molecular properties of the excited state were analyzed in different material states.

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“…Hence, relatively large HR factors (>10) have appeared in some well-known AIE-active molecules within the range of 10 to 100 cm −1 . These low-energy modes are generally attributed to rotational vibration or out-of-plane vibration of a π-system, like peripheral phenyl groups, in the molecules [53][54][55][56][57]. On the other hand, such low-frequency modes with large HR factors are absent or few for typical AIE-inactive molecules, while these molecules possess smaller (<1) HR factors in the high-frequency region (-1500 cm −1 ).…”

Section: Theoretical Calculationsmentioning

confidence: 99%

“…On the other hand, such low-frequency modes with large HR factors are absent or few for typical AIE-inactive molecules, while these molecules possess smaller (<1) HR factors in the high-frequency region (-1500 cm −1 ). The corresponding high-energy normal modes are generally assigned to single-or double-bond stretching modes of the π-conjugated systems [53][54][55][56][57].…”

Section: Theoretical Calculationsmentioning

confidence: 99%

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Characterization and Photophysical Properties of a Luminescent Aluminum Hydride Complex Supported by a β-Diketiminate Ligand

2019

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Aluminum hydrides are versatile compounds utilized as reducing agents, precursors of aluminum complexes, and as catalysts for polymerization reactions. However, their photophysical properties have been overlooked, although several luminescent aluminum complexes have been utilized conventionally for emitting layers in modern light-emitting devices. Herein, we report the synthesis and photophysical properties of a luminescent β-diketiminate dihydride complex through the reaction between lithium aluminum hydride and the corresponding ligand. The obtained compound exhibits crystallization-induced emission (CIE) properties at room temperature and long-lifetime phosphorescence at 80 K. Our experimental and theoretical investigations suggest that low-energy molecular vibration could play an important role in the realization of the CIE property.

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Theoretical Understanding of AIE Phenomena Through Computational Chemistry

Cited by 3 publications

References 158 publications

Butterfly Molecules: How Cross-Stacking Determines Bulk Physical Properties

Butterfly Molecules: How Cross-Stacking Determines Bulk Physical Properties

Aggregation-Induced Enhanced Emission (AIEE) from N,N-Octyl-7,7′-diazaisoindigo-Based Organogel

Characterization and Photophysical Properties of a Luminescent Aluminum Hydride Complex Supported by a β-Diketiminate Ligand

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