Synthesis of New Cobalt(III) Meso-Porphyrin Complex, Photochemical, X-ray Diffraction, and Electrical Properties for Photovoltaic Cells.

The present work describes the preparation and characterization of a new cobalt(III) porphyrin coordination compound named (chlorido)(nicotinoylchloride)[meso-tetra(para-chlorophenyl)porphyrinato]cobalt(III) dichloromethane monosolvate with the formula [CoIII(TClPP)Cl(NTC)]·CH2Cl2 (4). The single-crystal X-ray molecular structure of 4 shows very important ruffling and waving distortions of the porphyrin macrocycle. The Soret and Q absorption bands of 4 are very red-shifted as a consequence of the very distorted porphyrin core. This coordination compound was also studied by fluorescence and cyclic voltammetry. The efficiency of our four porphyrinic compounds-the H2TClPP (1) free-base porphyrin, the [CoII(TClPP)] (2) and [CoIII(TClPP)Cl] (3) starting materials, and the new Co(III) metalloporphyrin [CoIII(TClPP)Cl(NTC)]·CH2Cl2 (4)-as catalysts in the photochemical degradation was tested on malachite green (MG) dye. The current voltage of complexes 3 and 4 was also studied. Electrical parameters, including the saturation current density (Js) and barrier height (ϕb), were measured.

Multifunctional isoxazolidine derivatives as α-amylase and α-glucosidase inhibitors.

A series of novel isoxazolidines based on benzaldehyde derivatives have been synthesized from the cycloaddition of chiral menthone-based nitrone and allyl phenyl ethers. All synthetic compounds were assessed for their in vitro PPA, HPA and HLAG inhibitory activity. The results revealed that all targets exhibited better inhibitory effect against PPA (12.3 ± 0.4 < IC50 < 38.2 ± 0.9 µM), HPA (10.1 ± 0.4 < IC50 < 26.8 ± 0.2 µM) and HLAG (65.4 ± 1.2 < IC50 < 274.8 ± 1.1 µM) when compared with the reference inhibitor, acarbose (IC50 = 284.6 ± 0.3 µM for PPA, 296.6 ± 0.8 µM for HPA, 780.4 ± 0.3 µM for HLAG) with the highest PPA inhibitory activity was ascribed to compound 3g against both PPA and HPA, and 3b against HLAG enzymes, respectively. Structural activity relationships (SARs) were also established for all synthesized compounds and the interaction modes of the most potent inhibitors (3g for PPA and HPA, 3b for HLAG) and the active site with residues of three enzymes were confirmed through molecular docking studies. Furthermore, a combination of molecular docking analysis with the in vitro activities can help to improve prediction success and encourages the uses of some of these molecules as potential alternatives toward the modulation of T2D.

Effect of the coordination of π-acceptor 4-cyanopyridine ligand on the structural and electronic properties of meso-tetra(para-methoxy) and meso-tetra(para-chlorophenyl) porphyrin cobalt(ii) coordination compounds. Application in the catalytic degradation of methylene blue dye.

To examine the influence of both the important π-acceptor character of the 4-cyanopyridine ligand and the nature of the para-substituted phenyls of meso-porphyrins on the electronic, electrochemical and structural properties of cobaltous metalloporphyrins, we prepared and fully characterized two coordination compounds: the (4-cyanopyridine)[meso-tetra(para-methoxyphenyl)porphyrinato]cobalt(ii) and the (4-cyanopyridine)[meso-tetra(para-chlorophenyl)porphyrinato]cobalt(ii) with the [CoII(TMPP)(4-CNpy)] and [CoII(TClPP)(4-CNpy)] formulas (complexes 1-2). The solution structures of compounds 1-2 were confirmed by 1H NMR spectroscopy and mass spectrometry methods. They were further characterized by cyclic voltammetry and photoluminescence studies. The X-ray molecular structure data show that the Co-TClPP-4-NCpy derivative (2) exhibits high ruffling deformation compared to that of the Co-TMPP-4-CNpy species (1). Notably, the crystal packing of complex 1 shows the formation of Co⋯Co supramolecular dimers with a distance of 5.663 Å. As an application of our two cobaltous compounds, an investigation involving complexes 1-2 in the degradation of the methylene blue dye in the presence and absence of H2O2 in aqueous solutions was carried out. These promising results show that 1-2 can be used as catalysts in the degradation processes of dyes.

Zinc(ii) triazole meso-arylsubstituted porphyrins for UV-visible chloride and bromide detection. Adsorption and catalytic degradation of malachite green dye.

Three new triazole meso-arylporphyrins (4a-c) were synthesized by the copper(i)-catalyzed azide alkyne cycloaddition (CuAAC) "click" reaction in high yield. The corresponding zinc(ii) coordination compounds (5a-c) have also been prepared. All 4a-c and 5a-c porphyrin species were fully characterized by elemental analysis, electrospray ionization and MALDI-TOF mass spectrometry, infrared spectroscopy, proton nuclear magnetic resonance, UV-visible, fluorescence and cyclic voltammetry. The zinc(ii) 5a-c complexes have been tested as detectors for Cl- and Br- anions. UV-visible titrations reveal that these host systems exhibit strong anion binding affinities. The efficiency of the adsorption of the malachite green dye (MG) dye on the 4a-c free base porphyrins and the corresponding zinc(ii) complexes 5a-c was investigated by a kinetic study using these synthetic porphyrin derivatives as adsorbents. The use of our triazole Zn(ii) complexes in the catalytic degradation of the MG dye is the first example where a metalloporphyrin is involved in the MG dye decolorization reaction. The degradation reactions were carried out using an ecological oxidant (H2O2), where the efficiency of the decolorization has been characterized by UV-visible spectroscopic analysis. Several factors affecting the degradation phenomenon have been studied. The energetic parameters concerning the degradation process have also been determined.

Experimental and theoretical study of CO2 adsorption by activated clay using statistical physics modeling.

The objective of this paper was to study CO2 adsorption on activated clay in the framework of geological storage. The activation of clay was characterized via scanning electron microscopy, N2 adsorption-desorption isotherms, and X-ray diffraction. The adsorption isotherms were generated at different temperatures, namely, 298 K, 323 K, and 353 K. Based on the experimental result, a new model was simulated and interpreted using a multi-layer model with two interaction energies. The physicochemical parameters that described the CO2 adsorption process were determined by physical statistical formalism. The characteristic parameters of the CO2 adsorption isotherm such as the number of carbon dioxide molecules per site (n), the receptor site densities (NM), and the energetic parameters were investigated. In addition, the thermodynamic functions that governed the adsorption process such as the internal energy, entropy, and Gibbs free energy were determined by a statistical physics model. Thus, the results showed that CO2 adsorption on activated clay was spontaneous and exothermic in nature.

Synthesis and SPAR exploration of new semicarbazone-triazole hybrids in search of potent antioxidant, antibacterial and antifungal agents.

A new series of semicarbazone-triazole hybrid derivatives have been synthesized by condensation between heterocyclic aldehydes and the commercial semicarbazide hydrochloride. The in vitro antioxidant activity of these species was tested using 1,1-diphenyl-2-picrylhydrazyl radical, 2,2'-Azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) and Ferric reducing antioxidant power assays and their antimicrobial activity against different microbial strains was carried out. Furthermore, molecular properties prediction and drug likeness were also determinated using Molinspiration. Among such derivatives, compounds (E)-2-(4-((1-(2,6-dimethylphenyl)-1H-1,2,3-triazol-4-yl)methoxy)benzylidene)hydrazine carboxamide (4c), and (E)-2-(4-((1-(2-methoxyphenyl)-1-H-1,2,3-triazol-4-yl)methoxy)benzylidene)hydrazine-carboxamide (4e) exhibit excellent scavenging ability, especially with IC50 = 1.57 ± 1.66 mg/mL (4c) and IC50 = 1.82 ± 0.15 mg/mL (4e) with 1,1-diphenyl-2-picrylhydrazyl radical and IC50 = 1.90 ± 1.33 mg/mL (4c) with 2,2'-Azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) as compared to the standards butylhydroxytoluene (IC50 = 1.60 ± 1.98 mg/mL) and Trolox (IC50 = 1.45 ± 1.33 mg/mL), respectively. The antimicrobial assay results, show that compounds 4c and 4e highlighted the most interesting profile with the potent activity was obtained against S. enteritidis (1.56-fold) and then M. luteus (1.45-fold) which are significantly higher than the positive control, chloramphenicol. By the other hand, the synthesized semicarbazone derivatives met the Lipinski's rule criteria by presenting good drug likeness and bioactivity scores. The structure-property-activity relationships have been carried out in order to determine the effect of various substituents on the molecular and the biological properties. All these investigations confirm that our synthetic semicarbazone can be explored for generating new potential drug with good oral bioavailability.

Crystal structure of (1S,2S,2'R,3a'S,5R)-2'-[(5-bromo-1H-indol-3-yl)meth-yl]-2-isopropyl-5,5'-dimethyl-dihydro-2'H-spiro-[cyclo-hexane-1,6'-imidazo[1,5-b]isoxazol]-4'(5'H)-one.

In the title compound, C24H32BrN3O2, the six-membered cyclo-hexane ring adopts a chair conformation and the isoxasolidine ring adopts a twisted conformation. The mol-ecule has five chiral centres and the absolute configuration has been determined in this analysis. The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O and C-H⋯N contacts. In the crystal, mol-ecules are linked by N-H⋯N and C-H⋯O hydrogen bonds, forming undulating sheets parallel to the bc plane.

Crystal structure of 5-chloro-methyl-N-methyl-4-[(4-phenyl-1,2,3-triazol-1-yl)meth-yl]isoxazolidine-3-carboxamide.

The title compound, C15H18ClN5O2, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In both mol-ecules, the isoxazolidine rings have an envelope conformation with the O atoms at the flap positions. Each mol-ecule has three stereogenic centres with configurations 2(S), 3(S) and 4(R), confirmed by resonant scattering. Their conformations are significantly different, for example in mol-ecule A the phenyl ring is inclined to the triazole ring by 32.5 (2)°, while in mol-ecule B the corresponding dihedral angle is 10.7 (2)°. In the crystal, the A and B mol-ecules are linked via an N-H⋯O and a C-H⋯O hydrogen bond. These units are linked by C-H⋯O and C-H⋯N hydrogen bonds, forming slabs parallel to the ab plane. There are C-H⋯π inter-actions present within the slabs.