A highly distorted hexacoordinated silver(I) complex: synthesis,crystal structure,and DFT studies

A new highly distorted hexacoordinated silver(I) complex [AgL₂NO₃] with 2-(bis(methylthio)methylene)-1-phenylbutane-1,3-dione (L) as ligand is synthesized and characterized using elemental analysis, FTIR, NMR, and X-ray single-crystal structure analysis. The ligand (L) and the nitrate group act as bidentate ligands. The geometry around the silver ion has an intermediate configuration between a trigonal prism (TP) and an octahedron (OCT). Continuous shape measure (CShM) analysis indicated a closer configuration to TP than OCT. Experimentally and theoretically, the Ag–S bonds are shorter than any of the Ag–O bonds, indicating a stronger interaction between Ag⁺ (soft metal) and S-atom as a softer site than oxygen. Natural bond orbital (NBO) analyses showed higher interaction energies between the S-atom lone pairs and the Ag–antibonding NBO (8.61–31.39 kcal/mol) than LP(O)→Ag (3.48–11.46 kcal/mol). The acceptor antibonding NBO of the Ag atom has mainly s-orbital character. The Ag atom has a natural charge of +0.7579 e at the experimental structure, suggesting that negative charge was transferred from the ligand (0.0666 e) and nitrate (0.1090 e) to the Ag ion. Using Hirshfeld surface analysis, the important intermolecular interactions between molecular units within the crystal lattice of the ligand and its Ag-complex were analyzed and compared.     

Suitability of Different 13C Solid-state NMR Techniques in the Characterization of Humic Acids

Qualitative and quantitative analyses of humic acids (HAs) with five different ¹³C solid-state NMR techniques were assessed using HAs of various origins and locations. The NMR techniques compared are: (1) direct polarization/magic angle spinning (DP/MAS) at 13 kHz, (2) conventional cross polarization (CP)/MAS at 5 kHz, (3) ramp-CP/MAS at 8 kHz, (4) CP/total sideband suppression (TOSS) at 4.5 kHz, and (5) DP/MAS corrected by CP/spin-lattice relaxation with TOSS. The spectra from the five techniques were first compared qualitatively. Then, each spectrum was divided into eight regions for quantitative evaluation. DP/MAS spectra were used as quantitative references. Ramp-CP/MAS and CP/TOSS spectra gave consistently better results than those of the conventional CP/MAS spectra at a ¹³C frequency of 75 MHz, which were incorrect due to spinning sidebands. CP/MAS at low magnetic fields (22.6 and 50.6 MHz ¹³C frequency) indicated improved integration results but lower resolution. Correction factors calculated by comparison with DP/MAS will be useful to convert the non-quantitative peak areas in the CP/TOSS and ramp-CP/MAS spectra into more quantitative results.     

Lewis acid-promoted direct synthesis of N-unsubstituted hydrazones via the reaction of hydrazine with acetophenone and isatin derivatives

Russian Journal of General Chemistry - Hydrazones 2–22 were synthesized via the reaction of acetophenone with isatin derivatives and anhydrous hydrazine promoted by BF3 as a Lewis acid at...     

Synthesis and X-ray study of 6<Emphasis Type="Italic">H</Emphasis>-chromeno[3,4-<Emphasis Type="Italic">e</Emphasis>][1,3,4]triazolo[2,3-<Emphasis Type="Italic">a</Emphasis>]pyrimidine

2-Dimethylamino methylenechromanone 1 reacted with 4H-1,2,4-triazol-3-amine in acetic acid to give only one isolated product which was identified by X-ray study as 6H-chromeno[3,4-e][1,3,4]triazolo[2,3-a]-pyrimidine. The molecular structure of 3, C₁₂H₈N₄O, was determined to be monoclinic, P2₁/c, a = 16.3875(5), b = 8.8378(3), c = 13.8392(5) Å, β = 101.190(1)°, V = 1966.22(11) ų, Z = 8.     

Synthesis and Inhibitory Effect of Some Indole-Pyrimidine Based Hybrid Heterocycles on α-Glucosidase and α-Amylase as Potential Hypoglycemic Agents

The Michael addition reaction of barbituric acid with chalcones incorporating the indole scaffold was achieved by using a highly efficient bimetallic Iron–palladium catalyst in the presence of acetylacetone (acac). This catalytic approach produced the desired products in a simple operation and low catalyst loading with acceptable yield of the new hybrids. All tested compounds were subjected for biological activity on α-glucosidase and α-amylase. The results revealed that all synthesized compounds exhibited very good activity against both enzymes when compared to positive control (acarbose). Moreover, compound 5o showed the best activity whereas its IC₅₀ (μM) are 13.02+0.01 and 21.71+0.82 for α-glucosidase and α-amylase respectively. Both compounds 5o and 5l exhibited high similarity in binding mode and pose with amylase protein (4UAC). The obtained data may be used for developing potential hypoglycemic agents.     

Synthesis,Characterization, and Biological Evaluation of Some Novel Pyrazolo[5,1-b]thiazole Derivatives as Potential Antimicrobial and Anticancer Agents

The pharmacological activities of thiazole and pyrazole moieties as antimicrobial and anticancer agents have been thoroughly described in many literature reviews. In this study, a convenient synthesis of novel pyrazolo[5,1-b]thiazole-based heterocycles was carried out. The synthesized compounds were characterized by IR, ¹H and ¹³C NMR spectroscopy and mass spectrometry. Some selected examples were screened and evaluated for their antimicrobial and anticancer activities and showed promising results. These products could serve as leading compounds in the future design of new drug molecules.     

A fuzzy interpretation for an ecological site classification case

A case study is presented in which four sites in the Jebel Marra highlands in western Sudan and four sites from the Erkowit plateau in eastern Sudan are classified according to a list of collected soil fauna taxa and their densities. The fuzzy isodata algorithm was used satisfactorily to classify the sites in accordance with a biologist's observations. Comparison of the fuzzy classification with the results of some ordination methods is also given.