The title complex salt, [Fe(C(5)H(5))(C(13)H(10)S(2))]PF(6).0.33C(3)H(6)O, obtained from an acetone-diethyl ether-dichloromethane mixture at 280 (2) K, has three cationic molecules (A-C), three hexafluoridophosphate counter-anions and one acetone solvent molecule in the asymmetric unit. Two of the three cations contain FeCp (Cp is cyclopentadienyl) inside the fold of the heterocycle. The dihedral angles between the planes of the external (complexed and uncomplexed) benzene rings in the thianthrene molecule are 146.5 (2) degrees for FeCp-out-of-fold molecule A, and 139.0 (3) and 142.5 (2) degrees for the two FeCp-in-fold molecules B and C, respectively. The complexed Cp and benzene rings in each molecule are almost parallel, with a dihedral angle between the planes of 0.2 (5) degrees for molecule A, 2.8 (5) degrees for B, and 2.19 (4) and 6.86 (6) degrees for the disordered Cp ring in C.
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http://dx.doi.org/10.1107/S0108270109035847 | DOI Listing |
Polymers (Basel)
December 2024
Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi 923-1292, Japan.
Polybenzimidazole (PBI) is a high-performance polymer known for its excellent thermal stability, mechanical strength, and chemical resistance, attributes that are derived from its unique structure comprising repeated benzene and imidazole rings. However, limitations such as relatively low thermal stability and moisture sensitivity restrict its application as a super engineering plastic. In this study, amide groups are incorporated into the PBI backbone to synthesize the copolymer poly(BI--A), effecting a structural modification at the molecular level.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry, Faculty of Science, University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, Helsinki FIN-00014, Finland.
We have calculated the magnetically induced current density (MICD) susceptibility at the all-electron density functional theory level for a series of coronoid molecules of increasing size and compared the MICD susceptibilities with those calculated using the pseudo-π (PP) model. The molecules sustain global diatropic magnetically induced ring currents (MIRCs), whereas paratropic MICD vortices mainly appear inside the benzene rings. The computationally cheaper PP calculations were also employed on circum[]coronene molecules showing that the MICD pattern continues to alternate for odd and even when increasing the size of the molecule.
View Article and Find Full Text PDFBiochemistry
January 2025
Division of Food Science and Biotechnology, Graduate School of Agriculture, Kyoto University, Sakyo-ku, Kyoto 606-8502, Japan.
CYP105A1 exhibits monooxygenase activity to a wide variety of structurally different substrates with regio- and stereospecificity, making its application range broad. Our previous studies have shown that CYP105A1 wild type and its variants metabolize 12 types of nonsteroidal anti-inflammatory drugs (NSAIDs). In particular, the R84A variant exhibited a high activity against many NSAIDs.
View Article and Find Full Text PDFEnviron Sci Technol
December 2024
Yunnan Provincial Key Lab of Soil Carbon Sequestration and Pollution Control, Faculty of Environmental Science & Engineering, Kunming University of Science & Technology, Kunming 650500, Yunnan China.
Polycyclic aromatic hydrocarbons (PAHs) are widespread contaminants that can accumulate in microorganisms, posing significant ecological risks. While previous studies primarily focused on PAH concentrations, the impacts of PAH self-clustering have been largely overlooked, which will lead to inaccurate assessments of their ecological risks. This study evaluates the toxic effects of four prevalent PAH clusters on microbes with an emphasis on comparing the cluster sizes.
View Article and Find Full Text PDFJ Environ Manage
December 2024
Environmental Engineering Division, Department of Civil Engineering, Indian Institute of Technology Madras, Chennai, Tamil Nadu, 600036, India. Electronic address:
The release of toxic chemical dyes from the industrial effluent poses huge challenges for the environmental engineers to treat it. Azo dyes encompass the huge part of textile discharges which are difficult to degrade due to their complex chemical aromatic structures and due to the presence of strong bonds (-N=N-). Thus, the removal of a carcinogenic azo dye (i.
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