The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Quantitative Design of Bright Fluorophores and AIEgens by the Accurate Prediction of Twisted Intramolecular Charge Transfer (TICT)
Abstract
Inhibition of TICT can significantly increase the brightness of fluorescent materials. Accurate prediction of TICT is thus critical for the quantitative design of high‐performance fluorophores and AIEgens. TICT of 14 types of popular organic fluorophores were modeled with time‐dependent density functional theory (TD‐DFT). A reliable and generalizable computational approach for modeling TICT formations was established. To demonstrate the prediction power of our approach, we quantitatively designed a boron dipyrromethene (BODIPY)‐based AIEgen which exhibits (almost) barrierless TICT rotations in monomers. Subsequent experiments validated our molecular design and showed that the aggregation of this compound turns on bright emissions with ca. 27‐fold fluorescence enhancement, as TICT formation is inhibited in molecular aggregates.
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Cites
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Grabowski, Z. R., Rotkiewicz, K., & Rettig, W. (2003) · Chemical Reviews · doi:10.1021/cr940745l · Cited by 3,714
A structural remedy toward bright dipolar fluorophores in aqueous media
Singha, S., Kim, D., Roy, B., Sambasivan, S., Moon, H., Rao, A. S., Kim, J. Y., Joo, T., Park, J. W., Rhee, Y. M., et al. (2015) · Chemical Science · doi:10.1039/c5sc01076d · Cited by 170
Cited by
Wang, C., Chi, W., Qiao, Q., Tan, D., Xu, Z., & Liu, X. (2021) · Chemical Society Reviews · doi:10.1039/d1cs00239b · Cited by 710
Self-citationActivity‐Based NIR Enzyme Fluorescent Probes for the Diagnosis of Tumors and Image‐Guided Surgery
Li, H., Kim, D., Yao, Q., Ge, H., Chung, J., Fan, J., Wang, J., Peng, X., & Yoon, J. (2021) · Angewandte Chemie International Edition · doi:10.1002/anie.202009796 · Cited by 363
Zhang, Q., Yu, P., Fan, Y., Sun, C., He, H., Liu, X., Lu, L., Zhao, M., Zhang, H., & Zhang, F. (2021) · Angewandte Chemie International Edition · doi:10.1002/anie.202012427 · Cited by 216
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Metadata
- Authors
- Wang, C., Qiao, Q., Chi, W., Chen, J., Liu, W., Tan, D., McKechnie, S., Lyu, D., Jiang, X., Zhou, W., Xu, N., Zhang, Q., Xu, Z., & Liu, X.
- Venue
- Angewandte Chemie International Edition
- Publisher
- Wiley
- Published
- 2020-02-03
- Volume
- 59
- Issue
- 25
- Pages
- 10160-10172
- ISSN
- 1433-7851 (ISSN-L)
- 1521-3773
- OpenAlex
- W2999769264
- Cited by
- 249
- References
- 3
- FWCI
- 12.31
- Type
- journal article
- Language
- en
- Open access
- closed
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- Wang, C., Qiao, Q., Chi, W., Chen, J., Liu, W., Tan, D., McKechnie, S., Lyu, D., Jiang, X., Zhou, W., Xu, N., Zhang, Q., Xu, Z., & Liu, X. (2020). Quantitative Design of Bright Fluorophores and AIEgens by the Accurate Prediction of Twisted Intramolecular Charge Transfer (TICT). Angewandte Chemie International Edition. https://doi.org/10.1002/anie.201916357
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