Crystal Structure and Computational Study of 5-Ethyl-4-(4-Methoxyphenethyl)-4,5-Dihydro-3H-1,2,4-Triazol-3-One and 4-(4-Methoxyphenethyl)-5-Propyl-4,5-Dihydro-3H-1,2,4-Triazol-3-One

Crystallography Reports - Molecular structures of compounds 5-ethyl-4-(4-methoxyphenethyl)-4,5-dihydro-3H-1,2,4-triazol-3-one, (C13H17N3O2) (I) and...     

Synthesis and characterization of two new asymmetrical branched amines and related Mn(II) and Ni(II) Schiff base complexes containing pyridine moieties: Crystal structures of Mn(II) and Ni(II) complexes and their antibacterial properties

Two new branched pentadentate amines (N₅), 3,7-bis(2-pyridylmethyl)-5,5-dimethyl-3,7-diazaheptane-1-amine (1) and 4,8-bis(2-pyridylmethyl)-6,6-dimethyl-4,8-diaza octane-1-amine (2) have been prepared. These have been used to synthesis two new Schiff base complexes containing a pyridine and 2-pyridylmethyl pendant arm, by template [1+1] condensation of pyridine-2-carbaldehyde with the amines in the presence of Mn(II) in methanol. Elemental and spectral results are used to characterize the complexes and their structures are confirmed by single crystal X-ray diffraction studies. The structure of MnL¹(ClO₄)₂ indicates that in the solid state the Mn(II) ion adopts a slightly distorted octahedral geometry. The crystal structure of [Ni(1)(MeCN)](ClO₄)₂ is also reported and exhibits a slightly distorted octahedral geometry. Also the synthesized complexes were screened for their antibacterial activity against Escherichia coli (Lio), Serratia marcescens (PTCC 1330), Staphylococcous aureus (ATCC 6633), and Proteus vulgaris (Lio) and results showed that the all complexes have antibacterial effects and [NiL¹](ClO₄)₂, [MnL²](ClO₄) and [MnL¹](ClO₄)₂ have more effective ones against E. coli.     

Hyperboloidal layers for hyperbolic equations on unbounded domains

We show how to solve hyperbolic equations numerically on unbounded domains by compactification, thereby avoiding the introduction of an artificial outer boundary. The essential ingredient is a suitable transformation of the time coordinate in combination with spatial compactification. We construct a new layer method based on this idea, called the hyperboloidal layer. The method is demonstrated on numerical tests including the one dimensional Maxwell equations using finite differences and the three dimensional wave equation with and without nonlinear source terms using spectral techniques.     

Effect of reactive and nonreactive surface modifications and compatibilizer use on mechanical and flame-retardant properties of linear low-density polyethylene filled with huntite and hydromagnesite mineral

Journal of Thermal Analysis and Calorimetry - In the current study, huntite and hydromagnesite (HH) was used as flame-retardant additive in linear low-density polyethylene (LLDPE). The effect of HH...     

Palladium(II) complexes bearing N‐alkylpiperidoimidazolin‐2‐ylidene derivatives: Effect of alkyl chain length of ligands on catalytic activity

A series of piperidoimidazolinium salts which differ in the chain lengths (butyl, octyl, dodecyl, octadecyl) and their Pd–N‐heterocyclic carbene complexes with pyridine were synthesized and characterized using elemental analysis and spectroscopic methods. The effects of these ligands on catalyst activation and the performance of the complexes were studied in Suzuki–Miyaura reactions of arylboronic acid with aryl chlorides. The complex with the ligand having the longest chain length was found to be most active. The results demonstrated that the length of the alkyl chain of the piperidoimidazolin‐2‐ylidene controlled the dispersion and composition of the nanoparticles and it affected the catalytic activity. The impact of alkyl chain length of piperidoimidazolin‐2‐ylidene on the Suzuki–Miyaura reactions of arylboronic acid with aryl halides was systematically investigated.     

Synthesis,characterization, and cytotoxic activity studies of new N4O complexes derived from 2-({3-[2-morpholinoethylamino]-N3-([pyridine-2-yl]methyl) propylimino} methyl)phenol

A new unsymmetrical five-coordinate Schiff base ligand (HL) with an N₄O donor set ( 2 ) has been prepared by condensation of N1-(2-morpholinoethyl)-N1-([pyridine-2-yl]methyl)propane-1,3-diamine with 2-hydroxy-benzaldehyde. Metal complexes [ML]ⁿ⁺ (M = Zn²⁺, Cd²⁺, Mn²⁺, Cu²⁺, Ni²⁺, Ag⁺, Fe³⁺, and Co²⁺ ( 3–10 ) were synthesized by the reaction of the ligand and metal salts in ethanol. The resulting products were characterized by elemental analyses, infrared, ¹H and ¹³C nuclear magnetic resonance spectra (in the case of Cd and Zn complexes), UV–Vis, electrospray ionization-mass spectrometric, and conductivity measurements. The structure of the complexes [ZnL](ClO₄) ( 3 ), [CdL](ClO₄) ( 4 ), and [CuL](ClO₄) ( 7 ) has been determined by single-crystal X-ray diffraction analysis. The metal complexes were determined to have a distorted trigonal bipyramidal (Zn and Cd) or a distorted square pyramidal (Cu) geometry. The cytotoxic potential of each compound (1–10) against MCF-7 and MDA-MB-231 (breast cancer cells), PC-3 (prostate cancer cells), and WI-38 human normal lung fibroblast cells was evaluated using the MTT (3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyl tetrazolium bromide) assay. Compounds 1, 2, and 10 did not display any activity toward any cell line tested. None of the compounds except compound 8 was cytotoxic toward PC-3. Compounds 4 and 8 showed the highest cytotoxic activity against the MCF-7 and MDA-MB-231 cell lines. Because compounds 3, 6, and 9 have similar half-maximal inhibitory concentration values against cancer cells and normal cells, these compounds displayed poor selectivity between cancer and normal cells. More importantly, it was observed that compound 5 acts differently toward different types of cell lines. For example, it displays lower cytotoxicity against the WI-38 normal cell line than it does against the MDA-MB-231 cell line.     

Using Raman Spectroscopy to Investigate the Molecular Level Characteristics of Endometriosis

Optics and Spectroscopy - Endometriosis is a benign gynecologic disorder. It is particularly common among young women and may make pregnancy difficult. In this study molecular level...     

Synthesis,characterization, duplex-DNA interactions,and anticancer activities of novel octahedral [Ni(phen)2(dppz-idzo)]2+ and [Co(phen)2(dppz-idzo)]3+ complexes

Two new octahedral [Ni(phen)₂(dppz-idzo)]²⁺ and [Co(phen)₂(dppz-idzo)]³⁺ complexes have been synthesized and characterized by CHN analysis, electrospray ionization-MS, nuclear magnetic resonance, and UV–Vis spectra. The DNA-binding ability of these complexes was spectrophotometrically, hydrodynamically, and electrophoretically evaluated which indicated that they strongly intercalate into the DNA double helix, and that both induced severe DNA damage in the presence of peroxide. The complexes also showed strong antiproliferative effect against HepG2 and MDA-MB-231 cells. By contrast, they were found to be inactive against the MCF-7 cell line. The ligand itself was found to be inactive against the cells tested.