Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB
文献信息
Thierry Tran, Antonio Prlj, Kun-Han Lin, Daniel Hollas, Clémence Corminboeuf
A recent implementation of time-dependent tight-binding density functional theory is employed in excited state molecular dynamics for the investigation of the fluorescence quenching mechanism in 3 prototypical aggregation-induced emission systems. An assessment of the accuracy of the electronic structure method is done by comparison with previous theoretical work while dynamics simulations were extended to the condensed phase to obtain excited state lifetimes comparable to experiment. A thorough investigation is done on tetraphenylethylene in order to resolve the on-going debate on the role of specific deactivation mechanisms. Both gas phase and solvent dynamics were computed for fulvene and silole derivatives.
相关文献
Dual-emitting quantum dot nanohybrid for imaging of latent fingerprints: simultaneous identification of individuals and traffic light-type visualization of TNT
Chaoying Xu, Xiandeng Hou, Jing-Juan Xu, Hong-Yuan Chen
DOI: 10.1039/C5SC01497B
Rational design of a boron-dipyrromethene-based fluorescent probe for detecting Pd2+ sensitively and selectively in aqueous media
Yannan Li, Li Yang, Mengqi Du, Guanjun Chang
DOI: 10.1039/C8AN01155A
A flexible rechargeable zinc-ion wire-shaped battery with shape memory function
Zifeng Wang, Zhaoheng Ruan, Zhuoxin Liu, Yukun Wang, Zijie Tang, Hongfei Li, Minshen Zhu, Tak Fuk Hung, Jun Liu, Zicong Shi, Chunyi Zhi
DOI: 10.1039/C8TA01172A
Correction: Graphene materials as a superior platform for advanced sensing strategies against gaseous ammonia
Kumar Vikrant, Vanish Kumar, Ki-Hyun Kim
DOI: 10.1039/C8TA90287A
The transfer and persistence of metals in latent fingermarks
Rhiannon E. Boseley, Daryl L. Howard, Mark J. Hackett, Simon W. Lewis
DOI: 10.1039/D1AN01951A
Ambient mass spectrometry of covalently bound organic monolayers
Radostina K. Manova, Frank W. Claassen, Teris A. van Beek
DOI: 10.1039/C2CC37605A
Active droplet-array (ADA) microfluidics enables multiplexed complex bioassays for point of care testing
Zhujun Li, Feng Xiao
DOI: 10.1039/C7CC09377B
Selective fluorometric detection of pyrophosphate by interaction with alizarin red S–dimethyltin(iv) complex
Raul Villamil-Ramos, Anatoly K. Yatsimirsky
DOI: 10.1039/C0CC05346E
In situ coating of a continuous mesoporous bimetallic PtRu film on Ni foam: a nanoarchitectured self-standing all-metal mesoporous electrode
Hongjing Wang, Hongjie Yu, Shuli Yin, You Xu, Xiaonian Li, Hairong Xue, Liang Wang
DOI: 10.1039/C8TA03413C
您可能还喜欢
什么是2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide(CAS号:1588441-02-4)?
2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide是一种有机化合物,分子式为C6H5Br2N2O2。它是一种溴代化合...
在合成中是否有1-正-丁基-3-甲基咪唑鎓三氟甲烷磺酸盐(CAS号:174899-66-2)的替代品?
在合成中,可以考虑使用1-正-丁基-3-甲基咪唑鎓溴酸盐或1-正-丁基-3-甲基咪唑鎓氯酸盐作为替代品。这些化合物在性能上与1-正-丁基-3-甲基咪唑鎓三氟甲烷...
2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid(CAS号:651005-90-2)的市场或研究趋势如何?
目前,2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid的研究主要集中在药物化学和新型材料领域。随着生物医药和有机合...
格列吡嗪杂质H(CAS号:13554-93-3)的主要用途是什么?
格列吡嗪杂质H主要作为药物中间体或副产物存在,并无特定的工业应用。在药物生产中,它可能需要被处理掉以保证最终药物的质量。
如何储存(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈(CAS号:317817-41-7)?
(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈应储存在阴凉、干燥、通风良好的地方,避免阳光直射。使用密封的玻璃或塑料容器储存,并确保容器的密封性良好,以防止挥...
4,5,9,10-四氢苯芘(CAS号:781-17-9)应用于哪些行业?
4,5,9,10-四氢苯芘在医药行业用于作为某些药物的中间体,在聚合物行业用作添加剂提升材料的热稳定性,在传感器领域作为传感器的敏感材料,在半导体行业中用作掺杂...
处理叶酸-D4(CAS号:171777-72-3)时应注意哪些实验室安全事项?
处理叶酸-D4时应佩戴个人防护装备(PPE),如手套和实验服。操作应在通风橱内进行,以避免吸入蒸汽或粉尘。如果不慎泄露,应立即用大量清水冲洗,并通知安全人员。参...
如何处理含有6-溴-2-(三氟乙酰基)-1,2,3,4-四氢异喹啉(CAS号:252331-63-8)的废料?
含有该化合物的废料应收集到专用的容器中,并进行密封以防止挥发和泄漏。在处理前,需进行危险性评估,以确定是否需要进行化学处理。最终处置需遵循当地的危险废物管理规定...
4,5-二氟-2-甲氧基苯甲醛(CAS号:145742-34-3)的主要用途是什么?
4,5-二氟-2-甲氧基苯甲醛主要用作有机合成中的中间体,特别是在制药和农药领域。它可以作为合成其他有机化合物的原料。
5-溴-6-三氟甲基吲哚(CAS号:1198475-24-9)安全吗?
5-溴-6-三氟甲基吲哚作为一种化学试剂,具有一定的毒性,需要在通风橱中操作,并采取适当的安全措施以避免吸入、皮肤接触和眼睛刺激。应避免与皮肤和眼睛直接接触,并...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














