This work reports the successful preparation of a new type of crystalline luminescent organic nanodot (<3.5 nm) by kinetically trapped self-assembly, which is then used as a simplified π-packing model to simulate the structure of CDs. The precise structure and J-aggregation-induced photoluminescence (PL) of the nanodots are revealed by investigating the structural relationship between the nanodots and the corresponding single crystals and their properties. Compared with the single crystals, crystalline organic nanodots show longer PL lifetime, higher PL quantum yield, and narrower PL peak, indicating that they are potential organic quantum nanodots. In addition, the efficient π-stacking environment in the corresponding single crystals can promote π-aggregation-induced PL anisotropy. This work indicates crystalline organic nanodots with precise structures to be potentially useful for understanding the structures of CDs and to be attractive potential luminescent materials.
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http://dx.doi.org/10.1002/anie.202207817 | DOI Listing |
J Am Chem Soc
January 2025
Univ. Grenoble Alpes, Univ. Savoie Mont Blanc, CNRS, Grenoble INP, LEPMI 38000 Grenoble, France.
An original approach to characterize electrochemical interfaces at the atomic level, a challenging topic toward the understanding of electrochemical reactivity, is reported. We employed surface resonant X-ray diffraction experiments combined with their simulation using first-principle density functional theory calculations and were thus able to determine the molecular and electronic structures of the partially ionic layer facing the electrode surface, as well as the charge distribution in the surface metal layers. Pt(111) in an acidic medium at an applied potential excluding specific adsorption was studied.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa K1N 6N5,Canada.
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a semiempirical electronic structure approach that is both computationally efficient and has predictive accuracy for the calculation of electronic excited states and for the simulation of electronic spectroscopies. However, given that the reference space is generated via a selected-CI procedure, a challenge arises in the construction of smooth potential energy surfaces. To address this issue, we treat the local discontinuities that arise as noise within the Gaussian progress regression framework and learn the surfaces by explicitly incorporating and optimizing a white-noise kernel.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar-470003, India.
In a recent communication (A. Shivhare, B. Dehariya, S.
View Article and Find Full Text PDFFood Chem X
January 2025
Zhejiang Provincial Key Lab for Biological and Chemical Processing Technologies of Farm Product, School of Biological and Chemical Engineering, Zhejiang University of Science and Technology, Hangzhou 310023, Zhejiang, China.
The poor structure stability and low bioavailability of lycopene (LY) hampers the wide application in food field. Thus, it is crucial to explore novel deliver carrier for LY based on protein-flavonoid complexes. In this study, the noncovalent interaction mechanism between β-lactoglobulin (β-LG) and flavonoids (apigenin (API), luteolin (LUT), myricetin (MY), apigenin-7-O-glucoside, luteolin-7-O-glucoside, and myricetrin) under ultrasound treatment was explored.
View Article and Find Full Text PDFHeliyon
January 2025
Biomass Conversion and Bioproducts Laboratory, Center for Bioenergy, School of Chemical & Biotechnology, SASTRA Deemed University, Thirumalaisamudram, Tamil Nadu, India.
Plastic pollution is a worrying problem, and its degradation is a laborious process. Although enzymatic plastic breakdown is a sustainable method, drawbacks such as numerous plastic kinds of waste make the degradation challenging. Therefore, a multi-plastic degrading (MPD) enzyme becomes necessary.
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