The title compound, C(22)H(21)FO(2), exhibits substitutional disorder of the F atom and a H atom in the asymmetric unit with different occupancies, the refined F:H ratio being 0.80 (2):0.20 (2). The dihedral angle between the fluorinated benzene ring and the benzene ring of the chromanone system is 37.30°. There are two relatively high residual electron-density peaks associated with the disorder.
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http://dx.doi.org/10.1107/S1600536812024336 | DOI Listing |
Phys Chem Chem Phys
January 2025
Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P. R. China.
2-(2-Hydroxyphenyl)benzothiazole (HBT) derivatives with donor-π-acceptor (D-π-A) structure have received extensive attention as a class of excited state intramolecular proton transfer (ESIPT) compounds in the fields of biochemistry and photochemistry. The effects of electron-donors (triphenylamine and anthracenyl), the position of substituents and solvent polarity on the fluorescence properties and ESIPT mechanisms of HBT derivatives were investigated through time-dependent density functional theory (TDDFT) calculations. Potential energy curves (PECs) and frontier molecular orbitals (FMOs) reveal that the introduction of the triphenylamine group on the benzene ring enhances intramolecular HB, thereby benefiting the ESIPT process.
View Article and Find Full Text PDFInt J Biol Macromol
January 2025
Donghu Experimental Station of Lake Ecosystems, Institute of Hydrobiology, The Chinese Academy of Sciences, Wuhan 430072, PR China; Southwest United Graduate School, Kunming 650092, PR China. Electronic address:
Cyanobacteria blooms are concerning due to algal toxins like microcystin-leucine arginine (MC-LR). Despite progress in detecting MC-LR and understanding its toxic effects, including calf thymus DNA (CT-DNA) damage, the mechanisms for fluorescent probe detection of MC-LR and its binding to CT-DNA are poorly understood. In this study, we designed three fluorescent probes for MC-LR detection.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Department of Chemistry, The Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration and Reconstruction, Division of Life Science, State Key Laboratory of Molecular Neuroscience, and Department of Chemical & Biological Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong 999077, China.
The two contradictory entities in nature often follow the principle of unity of opposites, leading to optimal overall performance. Particularly, aggregation-induced emission luminogens (AIEgens) with donor-acceptor (D-A) structures exhibit tunable optical properties and versatile functionalities, offering significant potential to revolutionize cancer treatment. However, trapped by low molar absorptivity (ε) owing to the distorted configurations, the ceilings of their photon-harvesting capability and the corresponding phototheranostic performance still fall short.
View Article and Find Full Text PDFJ Agric Food Chem
January 2025
Fujian Engineering Research Center for Green Pest Management/Fujian Key Laboratory for Monitoring and Integrated Management of Crop Pests/East China Branch of the National Center for Agricultural Biosafety Sciences, Institute of Plant Protection, Fujian Academy of Agricultural Sciences, Fuzhou 350013, China.
Azole and benzimidazole fungicides are widely used agrochemicals to prevent and treat fungal growth and are frequently detected in aquatic environments. Here, we aimed to assess the aquatic ecological risks of ten currently used azole and benzimidazole fungicides, which with the aryl hydrocarbon receptor (AhR) agonistic activity, and their transformation products (TPs). We obtained over 400 types of aerobic TPs for ten fungicides.
View Article and Find Full Text PDFJ Mol Model
January 2025
School of Chemical and Environmental Engineering, China University of Mining and Technology-Beijing, Haidian District, Ding No.11 Xueyuan Road, Beijing, 100083, People's Republic of China.
Context: Understanding the structural characteristics of coal at the molecular level is fundamental for its effective utilization. To explore the molecular structure characteristic, the long-flame coal from Daliuta (DLT), coking coal from Yaoqiao (YQ), and anthracite from Taixi (TX) were investigated using various techniques such as elemental analysis, Fourier transform infrared spectroscopy, solid-state C nuclear magnetic resonance spectroscopy, and X-ray photoelectron spectroscopy. Based on the structural parameters, the coal molecular model was constructed and optimized.
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