Three novel BODIPY-based heterodinuclear complexes, [salen(3,5-(t)Bu)2Al-(OC6H4-BODIPY)] (6), [salen(3,5-(t)Bu)2Al-(OC6F2H2-BODIPY)] (7), and [(mq)2Al-(OC6H4-BODIPY)] (8) (salen = N,N'-bis(salicylidene)ethylenediamine, BODIPY = 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene, and mq = methyl-8-quinolinolato) were prepared and characterized by multinuclear NMR spectroscopy. The specific structures of 6-8 were also determined by single crystal X-ray analysis. In particular, the salen-based heterodinuclear complexes 6 and 7 exhibited higher thermal stability (Td5 = 309 and 306 °C, respectively) than that of the closely related mononuclear aluminum or BODIPY compounds, except for 8. The UV/vis absorption and PL spectra for 6 and 7 indicated a significant photoinduced energy transfer from the aluminum-salen moiety to the BODIPY group in an intramolecular manner. Theoretical calculations revealed independent transition states of the aluminum-salen moiety or the BODIPY group in the Al(III)-BODIPY dyads, further supporting these experimental results.
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http://dx.doi.org/10.1039/c5dt05067g | DOI Listing |
J Phys Chem Lett
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Department of Physics, Rutgers University, Newark 07102, New Jersey, United States.
A striking example of the need to accurately capture states of double-excitation character in molecules is seen in predicting photoinduced dynamics in small polyenes. Due to the coupling of electronic and nuclear motions, the dark 2Ag state, known to have double-excitation character, can be reached after an initial photoexcitation to the bright 1Bu state via crossings of their potential energy surfaces. However, the shapes of the surfaces are so poorly captured by most electronic structure methods, that the crossing is missed or substantially mis-located.
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January 2025
Department of Physics, The Chinese University of Hong Kong, Shatin, Hong Kong SAR, China.
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State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, China.
Hypochlorous acid (HClO) is released by immune cells in the immune system, and it helps the body fight off infections and inflammation by killing bacteria, viruses, and other pathogens. However, tissue damage or apoptosis may also be induced by excess HClO. On this basis, we designed the probe TPE-NS by choosing tetraphenylethylene (TPE) as the luminescent unit and dimethylthiocarbamoyl chloride as the recognition site.
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January 2025
Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.
This study presents an efficient methodology for simulating nonadiabatic dynamics of complex materials with excitonic effects by integrating machine learning (ML) models with simplified Tamm-Dancoff approximation (sTDA) calculations. By leveraging ML models, we accurately predict ground-state wavefunctions using unconverged Kohn-Sham (KS) Hamiltonians. These ML-predicted KS Hamiltonians are then employed for sTDA-based excited-state calculations (sTDA/ML).
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College of Chemistry and Chemical Engineering, China University of Petroleum, Qingdao 266580, China.
As a key means to solve energy and environmental problems, photocatalytic technology has made remarkable progress in recent years. Organic semiconductor materials offer structural diversity and tunable energy levels and thus attracted great attention. Among them, porphyrin and its derivatives show great potential in photocatalytic reactions and light therapy due to their unique large-π conjugation structure, high apparent quantum efficiency, tailorable functionality, and excellent biocompatibility.
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