Machine‐Learning‐Assisted Accurate Prediction of Molecular Optical Properties upon Aggregation DOI Creative Commons
Shidang Xu, Xiaoli Liu, Pengfei Cai

et al.

Advanced Science, Journal Year: 2021, Volume and Issue: 9(2)

Published: Nov. 25, 2021

For practical applications, molecules often exist in an aggregate state. Therefore, it is of great value if one can predict the performance when forming aggregates, for example, aggregation-induced emission (AIE) or aggregation-caused quenching (ACQ). Herein, a database containing AIE/ACQ reported literature first established. Through training, these machine learning (ML) models build up structure-property relationship and thus implement fast prediction properties. To this end, multi-modal approach proposed, multiple methods are compared designed, ensemble strategy developed. First, molecular descriptors considered at same time, major features extracted by dimensionality reduction, synthesized. Then, several state-of-the-art designed to analyze advantages different methods. Finally, combines obtain final result. The reliability unknown space further verified three newly molecules. Reasonable consistency between model predictions experimental outcomes obtained. result indicates that ML be powerful tool properties aggregated state, accelerating development solid-state optical materials.

Language: Английский

Aggregate Science: From Structures to Properties DOI
Haoke Zhang, Zheng Zhao, Andrew T. Turley

et al.

Advanced Materials, Journal Year: 2020, Volume and Issue: 32(36)

Published: July 30, 2020

Abstract Molecular science entails the study of structures and properties materials at level single molecules or small interacting complexes molecules. Moving beyond well‐defined complexes, aggregates (i.e., irregular clusters many molecules) serve as a particularly useful form that often display modified wholly new compared to their molecular components. Some unique phenomena such polymorphic aggregates, aggregation‐induced symmetry breaking, cluster excitons are only identified in few examples exotic features. Here, by virtue flourishing research on emission, concept “aggregate science” is put forward fill gaps between aggregates. Structures aggregate scale also systematically summarized. The structure–property relationships established for expected contribute technological development. Ultimately, may become an interdisciplinary field serves general platform academic research.

Language: Английский

Citations

422
Precise Molecular Design for High‐Performance Luminogens with Aggregation‐Induced Emission DOI Open Access
Shidang Xu, Yukun Duan, Bin Liu

et al.

Advanced Materials, Journal Year: 2019, Volume and Issue: 32(1)

Published: Oct. 3, 2019

Precise design of fluorescent molecules with desired properties has enabled the rapid development many research fields. Among different types optically active materials, luminogens aggregation-induced emission (AIEgens) have attracted significant interest over past two decades. The negligible luminescence AIEgens as a molecular species and high brightness in aggregate states distinguish them from conventional dyes, which galvanized efforts to bring wide array multidisciplinary applications. Herein, useful principles emerging structure-property relationships for precise toward desirable using concrete examples are revealed. cutting-edge applications their excellent performance enabling new directions biomedical theranostics, optoelectronic devices, stimuli-responsive smart visualization physical processes also highlighted.

Language: Английский

Citations

415
Twisted intramolecular charge transfer (TICT) and twists beyond TICT: from mechanisms to rational designs of bright and sensitive fluorophores DOI
Chao Wang, Weijie Chi, Qinglong Qiao

et al.

Chemical Society Reviews, Journal Year: 2021, Volume and Issue: 50(22), P. 12656 - 12678

Published: Jan. 1, 2021

The twisted intramolecular charge transfer (TICT) mechanism and twists beyond TICT have guided the creation of numerous bright sensitive fluorophores. We reviewed structure–property relationships these dyes with representative examples.

Language: Английский

Citations

413
Nonconventional luminophores: characteristics, advancements and perspectives DOI

Saixing Tang,

Tianjia Yang, Zihao Zhao

et al.

Chemical Society Reviews, Journal Year: 2021, Volume and Issue: 50(22), P. 12616 - 12655

Published: Jan. 1, 2021

Mechanisms, recent advancements and perspectives concerning nonconventional luminophores free of classic conjugates but with intrinsic photoluminescence are discussed.

Language: Английский

Citations

326
Principles of Aggregation‐Induced Emission: Design of Deactivation Pathways for Advanced AIEgens and Applications DOI Creative Commons
Satoshi Suzuki, Shunsuke Sasaki,

Amir Sharidan Sairi

et al.

Angewandte Chemie International Edition, Journal Year: 2020, Volume and Issue: 59(25), P. 9856 - 9867

Published: March 10, 2020

Twenty years ago, the concept of aggregation-induced emission (AIE) was proposed, and this unique luminescent property has attracted scientific interest ever since. However, AIE denominates only phenomenon, while details its underlying guiding principles remain to be elucidated. This minireview discusses basic based on our previous mechanistic study photophysical behavior 9,10-bis(N,N-dialkylamino)anthracene (BDAA) corresponding analysis by quantum chemical calculations. BDAA comprises an anthracene core small electron donors, which allows aspects discussed. The key factor for is control over non-radiative decay (deactivation) pathway, can visualized considering conical intersection (CI) a potential energy surface. Controlling surface enables separate formation fluorescent (CI:high) non-fluorescent (CI:low) molecules [control accessibility (CCIA)]. novelty originality in field photochemistry lies creation functionality design active deactivation pathways. Moreover, we provide new strategy luminogens (AIEgens) discuss selected examples.

Language: Английский

Citations

202
High‐Performance Quinoline‐Malononitrile Core as a Building Block for the Diversity‐Oriented Synthesis of AIEgens DOI

Zhiqian Guo,

Chenxu Yan, Weihong Zhu

et al.

Angewandte Chemie International Edition, Journal Year: 2019, Volume and Issue: 59(25), P. 9812 - 9825

Published: Nov. 14, 2019

Abstract In vivo fluorescent monitoring of physiological processes with high‐fidelity is essential in disease diagnosis and biological research, but faces extreme challenges due to aggregation‐caused quenching (ACQ) short‐wavelength fluorescence. The development high‐performance long‐wavelength aggregation‐induced emission (AIE) fluorophores high demand for precise optical bioimaging. chromophore quinoline‐malononitrile (QM) has recently emerged as a new class AIE building block that possesses several notable features, such red near‐infrared (NIR) emission, brightness, marked photostability, good biocompatibility. this minireview, we summarize some recent advances our established QM, focusing on the mechanism, regulation wavelength morphology, facile scale‐up fast preparation nanoparticles, well potential biomedical imaging applications.

Language: Английский

Citations

179
Recent Progress of BODIPY Dyes With Aggregation-Induced Emission DOI Creative Commons
Zhipeng Liu, Zhiyong Jiang, Ming Yan

et al.

Frontiers in Chemistry, Journal Year: 2019, Volume and Issue: 7

Published: Oct. 25, 2019

With the development of organic optoelectronic materials and bioimaging technology, to exploit luminescent with high efficiency in aggregation-state has become a research hotspot. BODIPYs have one objects this kind material because their obvious advantages. This review focuses on design synthesis AIE-type BODIPYs, mechanism AIE properties applications recent years. Through classification, analysis, summary, aims explore structure-activity relationship provide ideas for further potential AIE-active fluorescent materials.

Language: Английский

Citations

164
A General Descriptor ΔE Enables the Quantitative Development of Luminescent Materials Based on Photoinduced Electron Transfer DOI
Weijie Chi, Jie Chen, Wenjuan Liu

et al.

Journal of the American Chemical Society, Journal Year: 2020, Volume and Issue: 142(14), P. 6777 - 6785

Published: March 17, 2020

Photoinduced electron transfer (PET) is one of the most important mechanisms for developing fluorescent probes and biosensors. Quantitative prediction quantum yields these sensors crucial to accelerate rational development novel PET-based functional materials. Herein, we developed a general descriptor (ΔE) predicting yield PET probes, with threshold value ∼0.6 eV. When ΔE < eV, low (mostly <2%) due substantial activation in polar environments; when > high because inhibition PET. This simple yet effective applicable wide range fluorophores, such as BODIPY, fluorescein, rhodamine, Si-rhodamine. enables us not only establish new applications existing but also quantitatively design fluorophores wash-free bioimaging AIEgen development.

Language: Английский

Citations

163
Restriction of Intramolecular Motion(RIM): Investigating AIE Mechanism from Experimental and Theoretical Studies DOI
Jianyu Zhang, Haoke Zhang, Jacky W. Y. Lam

et al.

Chemical Research in Chinese Universities, Journal Year: 2021, Volume and Issue: 37(1), P. 1 - 15

Published: Jan. 15, 2021

Language: Английский

Citations

134
Direct Observation of Aggregation‐Induced Emission Mechanism DOI
Jianxin Guan, Rong Wei, Antonio Prlj

et al.

Angewandte Chemie International Edition, Journal Year: 2020, Volume and Issue: 59(35), P. 14903 - 14909

Published: May 22, 2020

Abstract The mechanism of aggregation‐induced emission, which overcomes the common aggregation‐caused quenching problem in organic optoelectronics, is revealed by monitoring real time structural evolution and dynamics electronic excited state with frequency polarization resolved ultrafast UV/IR spectroscopy theoretical calculations. formation Woodward–Hoffmann cyclic intermediates upon ultraviolet excitation observed dilute solutions tetraphenylethylene its derivatives but not their respective solid. cyclization provides an efficient nonradiative relaxation pathway through crossing a conical intersection. Without such reaction mechanism, preserved molecular solids molecule fluoresces efficiently, aided very slow intermolecular charge energy transfers due to well separated packing arrangement. mechanisms can be general for tuning properties chromophores different phases various important applications.

Language: Английский

Citations

114