In the title complex, {[Mn(3)(C(9)H(4)O(6))(2)(C(9)H(5)O(6))(2)(C(3)H(7)NO)(4)(H(2)O)(2)]·4C(3)H(7)NO}(n), one Mn(II) ion sits on an inversion center, and is six-coordinated by four O atoms from four anions (monoanionic and dianionic) derived from benzene-1,3,5-tricarboxylic acid and by two dimethyl-formamide (DMF) mol-ecules in a slightly distorted octa-hedral geometry. The other Mn(II) ion is six-coordinated by four O atoms from four monoanionic and dianionic ligands, one DMF mol-ecule and one water mol-ecule in a distorted octa-hedral geometry. The monoanionic and dianionic ligands bridge the Mn(II) ions, resulting in the formation of a layered structure parallel to (111) in which all of the carboxyl-ate groups of the anionic ligands coordinate the Mn(II) ions in a monodentate manner. Intra- and inter-molecular O-H⋯O hydrogen bonds are present in the structure.
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http://dx.doi.org/10.1107/S1600536812017734 | DOI Listing |
Mol Pharm
January 2025
Department of Industrial and Molecular Pharmaceutics, College of Pharmacy, Purdue University, 575 Stadium Mall Drive, West Lafayette, Indiana 47907, United States.
Lumefantrine (LMF) is a low-solubility antimalarial drug that cures acute, uncomplicated malaria. It exerts its pharmacological effects against erythrocytic stages of spp. and prevents malaria pathogens from producing nucleic acid and protein, thereby eliminating the parasites.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, Birla Institute of Technology Mesra, Ranchi 835215, India.
Planar hexacoordination is an extremely uncommon phenomenon for the atoms that belong to the main group. Within this article, we have analyzed the potential energy surfaces (PES) of ABeCB (A = N, P, As, Sb, and Bi) clusters in neutral, monocationic, monoanionic, dicationic, and dianionic states using density functional theory (DFT). Among which PBeCB, PBeCB, AsBeCB, AsBeCB, SbBeCB, and BiBeCB clusters contain a planar hexacoordinate boron (phB) atom in the global minimum energy structures with symmetry.
View Article and Find Full Text PDFJ Phys Chem A
December 2024
Department of Chemistry, Durham University, Durham DH1 3LE, United Kingdom.
Photoelectron imaging of the doubly deprotonated ethylenediaminetetraacetic acid dianion (EDTA) at variable wavelengths indicates two electron loss pathways: direct detachment and thermionic emission from monoanions. The structure of EDTA is also investigated by electronic structure calculations, which indicate that EDTA has two intramolecular hydrogen bonds linking a carboxylate and carboxylic acid group at either end of the molecular backbone. The direct detachment feature in the photoelectron spectrum is very broad and provides evidence for a dissociative photodetachment, where decarboxylation occurs rapidly after electron loss.
View Article and Find Full Text PDFChem Sci
October 2024
Wydział Chemii, Uniwersytet Wrocławski ul. F. Joliot-Curie 14 50-383 Wrocław Poland
J Org Chem
October 2024
School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu 273165, P. R. China.
Flavin-dependent catalysts are widely applied to aerobic monooxygenation/oxidation reactions. In contrast, flavin-catalyzed aerobic dioxygenation reactions exhibit higher atomic economy but are less reported, not to mention the relevant mechanistic studies. Herein, a density functional theory study on flavin-catalyzed aerobic epoxidation-oxygenolysis of alkenyl thioesters was performed for the first time.
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