The complete molecule of the title compound, C(22)H(16)N(2)O(4), is generated by a crystallographic centre of inversion. The plane of the central aromatic ring is tilted by 11.85 (4)° with respect to the outer aromatic ring. The crystal packing is determined by van der Waals inter-actions, with stair-like stacking between adjacent aromatic rings. The stacks are staggered and each layer is approximately 3.8 Å from the next. The closest inter-molecular contact (approximately 2.42 Å) is between an O atom and a vinyl H atom.
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http://dx.doi.org/10.1107/S1600536809024751 | DOI Listing |
Int J Mol Sci
January 2025
Departamento de Química y Biología, Facultad de Ciencias Naturales, Universidad de Atacama, Av. Copayapu 485, Copiapó 1530000, Chile.
Fukui functions are related to electron densities, and their interpretation permits the determination of reactivity of atomic centres. However, negative values cannot be interpreted by an "electron density based" model and represent a phenomenon that has been little investigated and understood. Previous works in the literature suggest that they are related to nodes in the wave function.
View Article and Find Full Text PDFPolymers (Basel)
December 2024
Key Laboratory for Special Area Highway Engineering of Ministry of Education, Chang'an University, South 2nd Ring Road Middle Section, Xi'an 710064, China.
Studying the mechanisms and effects of rejuvenators on SBS-modified bitumen is crucial for repairing degraded SBS and recycling aged SBS-modified bitumen (ASMB), thereby contributing to the sustainable development of bitumen pavements. This research examines the roles of mono-epoxy Alkyl (C12-C14) glycidyl ether (AGE) and di-epoxy 1,6-Hexanediol diglycidyl ether (HDE) under the catalysis of N,N-dimethyl benzyl amine (BDMA) in repairing degraded SBS chains. Aromatic oil (ORSMB)-, AGE-aromatic oil (ARSMB)-, and HDE-aromatic oil (HRSMB)-rejuvenated bitumen are analyzed for their chemical structures, physical properties, and rheological properties.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Faculty of Pharmaceutical Sciences, Toho University, 2-2-1 Miyama, Funabashi, Chiba 274-8510, Japan.
In this study, the radiative and nonradiative decay pathways from the first singlet excited states (denoted as S) of three bithiophene-fused isoquinolines were investigated by using the mixed-reference spin-flip time-dependent density functional theory approach. These isoquinolines, which are prepared via [2 + 2 + 2] cycloaddition reactions between three types of bithiophene-linked diynes and nitriles, exhibit different fluorescence quantum yields in response to the positions of their sulfur atoms. The decay processes, including the fluorescence emission and internal conversion, were considered.
View Article and Find Full Text PDFNanomaterials (Basel)
January 2025
Renewable Energy Laboratory, National Laboratory Astana, Nazarbayev University, Astana 010000, Kazakhstan.
Zwitterionic polymers have garnered significant attention for their distinctive properties, such as biocompatibility, antifouling capabilities, and resistance to protein adsorption, making them promising candidates for a wide range of applications, including drug delivery, oil production inhibitors, and water purification membranes. This study reports the synthesis and characterization of zwitterionic monomers and polymers through the modification of linear, vinyl, and aromatic heterocyclic functional groups via reaction with 1,3-propanesultone. Four zwitterionic polymers with varying molecular structures-ranging from linear to five and six membered ring systems-were synthesized: poly(sulfobetaine methacrylamide) (pSBMAm), poly(sulfobetaine-1-vinylimidazole) (pSB1VI), poly(sulfobetaine-2-vinylpyridine) (pSB2VP), and poly(sulfobetaine-4-vinylpyridine) (pSB4VP).
View Article and Find Full Text PDFEnviron Sci Technol
January 2025
Department of Chemistry, University of Alberta, Edmonton Alberta T6G 2G2, Canada.
Trifluoroacetic acid (TFA) is a ubiquitous environmental contaminant; however, its sources are poorly constrained. One understudied source is from the photochemical reactions of aromatic compounds containing -CF moieties (aryl-CF) including many pharmaceuticals and agrochemicals. Here, we studied the aqueous photochemistry of 4-(trifluoromethyl)phenol (4-TFMP), a known transformation product of the pharmaceutical fluoxetine.
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