Present work aimes to compare two possible pathways of a pre-reaction complex in the reaction of transfer of a hydrogen atom from ammonia to a nitro compound forming. Nitrobenzene, nitromethane and HNO₂ were used as nitro compounds. The proposed paths are: nitro compound intersystem crossing with a subsequent search for a substrate or the formation of a complex with its subsequent excitation. The calculations were performed using TDPBE0/TDA/aug-cc-pVDZ method in NWChem-6.8 program. In verification purposes, some additional calculations were performed using RASCI/aug-cc-pVDZ method in PSI4 program. The location of the levels and the geomety of the complexes shows that the triplet complex (exciplex) is more stable than the singlet complex. The weak coupling between molecules in the singlet complex indicates that the probability of its excitation is very small. Moreover, there are experimental data, where the quantum yields of such reactions reaches 0.3. The presented calculations confirm the mechanism of the nitro compound intersystem crossing with a subsequent search for a substrate.

Much recent researches have focused on electrochemical biosensor s to meet the growing demands for rapid and accurate diagnosis tests for disease.. Conventional enzyme-based sensors propose favorably selective and sensitive determination of glucose at the outlay of low stability. Thus, promoting the comfortable, sensitive, rapid and consistent strategies has an impressive role for determining the human glucose level.

Here, we synthesis a novel macro scale network of carbon nanotubes “Buckypaper” by a non-ionic surfactant (Tween 20). Buckypaper (BP) is a plate-like carbon nanotube (CNT) films obtained from single-walled CNTs (SWCNTs) in a form of entangled networks of ropes and bundles of CNT held together by van der Waals. The BP was characterized by Fourier transform infrared spectroscopy (FTIR) and Field emission scanning electron microscopy (FESEM). The electrochemical behavior and electrical conductivity of the BP was investigated through cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS).BP shows a significant electrochemical result compared with the Carbon nanotube and Graphen,. The BP was utilized as a surface for glucose detection with a linear range of 0.1×10−3 – 13×10−3M and the electrochemical response of the interfering species was also examined and well-defined glucose response was obtained and insignificant response were observed for interfering species. The sensor exhibited excellent performance for glucose at applied potential of 0.575V. To the best of our knowledge, on the first researches on the Buckypaper for biosesning application as an individual surface for enzyme stabilization and enzymatic sensing without functionalization.

Mohammad Reza Marvi; Nadia Farsaie Vahid; Mohammad Reza Naimi Jamal; Seyed Morteza Naghib; Ali ghaffarinejad

An efficient MW-assisted synthesis of eight new 6-nitrilemethyl-pyrrolo[3,4-b]pyridin-5-ones via a domino process: aza Diels-Alder / N-acylation / aromatization (dehydration-decarboxylation) from their corresponding 2-aminonitrile-oxazoles and maleic anhydride is described. The use of MW as heat source and scandium (III) triflate as catalyst to promote the cycloaddition process was crucial to construct these polyfunctionalized products in very good yields (51–79%) considering both, their molecular complexity, and that only one domino-type experimental procedure was required for their synthesis. It is worthy to note that all herein reported products have not been synthesized nor isolated anywhere. However, they can be of high interest for synthetic and medicinal chemistry community because the pyrrolo[3,4-b]pyridin-5-one is the structural core of various bioactive compounds. In the same context, it can be considered as a privileged aza-analogue of the isoindolin-1-one, which in turn is the core of numerous anticancer agents.

The synthesis and characterization of one symmetrical bis-1-substituted-1H-tetrazole (69%) via a Huisgen-type 1,3-dipolar cycloaddition, as well as, one symmetrical aza-linked bis-5-substituted-1H-tetrazole (64%) via a classic Huisgen 1,3-dipolar cycloaddition followed by a reductive aza-coupling under mild reaction conditions are described. The main reason behind these tetrazole-based ligands is to construct novel Metal-Organic Framework (MOF) architectures to evaluate its CO₂ capture properties under relative humidity conditions. It is worthy to note that both herein reported products have not been synthesized nor isolated, anywhere. Besides, the synthesis of new ligands to fabricate novel MOFs with potential application in environmental remediation has become in a high valued field of opportunity for synthetic chemists and materials engineers.

The efficiency of a drug or Active Pharmaceutical Ingredient (API) is highly dependent on its bioavailability, the degree and rate at which the drug is absorbed into the organism.¹ APIs employed in the formulation of drugs are usually found in the crystalline form, which present a series of drawbacks, such as low water solubility, polymorphism or low lipophilicity.

Due to the unique properties of ionic liquids, in the last few years new ILs incorporating APIs on their structure (API-ILs) have been developed as an alternative to resolve the inconveniences produced by drugs in solid state.

In this communication, the transformation of two solid APIs into new API-ILs is reported. Due to their low solubility in water and their high susceptibility of being transformed into ionic liquids, the two APIs selected were Indomethacin and Mebendazole. The selection of the counterion of the ionized APIs was done looking for ions with high bioavailability and low toxicity, such as those derived from tetramethylguanidine (TMG), 2-dimethylaminoethanol (DMEA), 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU), 1,4-Diazabicyclo[2.2.2]octane (TED), p-toluensulfonic acid, glycolic acid, methanesulfonic acid and saccharine.

The synthesis of the API-ILs was carried out by direct treatment of the API with the corresponding acid or base selected. Finally, a solubility test of the API-ILs synthesized, was approached.

Through the reducing system InCl₃-Li-DTBB(cat.) in THF at room temperature and in the absence of any additives or anti-caking ligand we have synthesized indium nanoparticles (InNPs) of about 4 nm. The catalyst was employed in the allylation of carbonyl compounds, giving excellent yields of the corresponding homoallylic alcohols. We have established that the reaction products come from a γ-coupling, via a six members cyclic transition state, type Zimmerman-Traxler.¹ Relative the selectivity, the allylation with crotyl bromide of ortho substituted benzaldehydes (e.g. o-NO₂, o-OMe, o-Cl, o-CF₃) showed syn selectivity. With the aim to improve the mentioned selectivity, we synthetized o-ⁱPrO-benzaldehyde, and evaluated the reaction with crotyl bromide and InNPs. The homoallylic alcohol 1-(2-isopropoxyphenyl)-2-methylbut-3-en-1-ol was obtained almost quantitatively after 1h as a mixture of the syn- and anti- isomers. The relationship observed by 1H-RMN was 76:24, but we did not know if the syn-isomer was the dominant because the product has not been reported in the scientific literature. Based on this, and in order to determinate which ones 1H-NMR signals corresponding to each isomer, we started computational theoretical and NMR studies.

The initial conformational analysis was performed using the semiempirical PM3 method, then we work with the B3LYP functional, applying the 6-31+G* basis set and the solvent effect (chloroform) was evaluated with the PCM model as implemented in Gaussian09. So, we found thirteen low-energy conformations for the syn-diastereomer and six low-energy conformations for the anti-diastereomer.

On the other hand, we have carried out NMR experiments such as 1H, 13C, HSQC, to assign the signals of each diastereomer; and experiments such as NOESY, selective NOE, JRes, homo- and hetero-nuclear J-coupled and J-decoupling, to be able to measure coupling constants and establish the structure of each diastereomer.

We appreciate the support received from SGCyT-UNS, CONICET and ANPCyT.

¹ Dorn, V., Chopa. A., Radivoy, G. RSC Advances, 2016, 6, 23798-23803.

Anti-inflammatory is the property of a substance or treatment that reduces inflammation or swelling. The main objective of this study is to evaluate Anti-inflammatory activity of pomegranate arills extract on Rat’s Paw. Anti-inflammatory activity of pomegranate was tested on rats by employing induced Carrageenan rat Paw Edema Method. Various concentrations of the arils and arils mixture (1:1) prepared by dissolving in Hydroalcohol and alcohol to obtain a final concentration of 100mg/kg, 200mg/kg, 400mg/kg against the test organisms. The effectivity of Granatin B to aqueous and alcoholic extracts arils of Punica granatum calculated by measuring the increase in paw volume and percent inhibition by comparing With control And Standard drug.

A new asymmetric organocatalyzed intramolecular aza-Michael reaction under a double auxiliary and catalyst stereocontrol is reported for the synthesis of optically active isoindolinones. A selected cinchoninium salt was used as phase-transfer catalyst in combination with a chiral nucleophile, a Michael acceptor and a base to provide 3-substituted isoindolinones in good yields and diastereomeric excesses. This methodology was applied to the asymmetric synthesis of a new pazinaclone analogue which is of interest in the field of benzodiazepine-receptor agonists.

Energy storage and conversion electrochemical technologies usually employ expensive materials based on noble metals to catalyze the reactions. However, nature shows us, in enzymes, that it would be possible to get this catalysis with easily accessible components. The design and synthesis of metal-organic complexes (biphenyl structures) for transition metal cations of the p block, is an important section in this field due to their appreciable catalytic activity. Specifically, the cupric cation (Cu²⁺) complexes have an important function in the reduction of oxygen. In this work, a biphenyl-based copper complex was evaluated as electrocatalyst for the oxygen reduction reaction (orr), for a possible application as cathode material in fuel cells. To carry out this evaluation, the complex was supported on Vulcan carbon and deposited as a film on a glassy carbon rotating disk electrode by drop-casting a 1-mL drop of a suspension of carbon in a solution of the complex in DMSO containing Nafion as ionic conductive binder, and drying under vacuum. The cyclic voltammogram in 0.1 M NaOH solution showed voltammetric peaks between 0.8 and 1.0 V vs. Reference Hydrogen Electrode, which suggest the existence of electron transfer processes from/toward the ligand. The orr was tested in oxygen-saturated (1 atm) solution by linear sweep voltammetry, which showed significant orr current at relatively low overpotential (around -0.4 V), demonstrating the ability of the complex to efficiently electrocatalyze the orr. Complementary, the use of computational techniques to know the structural properties of this ligands and their complexation with M²⁺ cation is particularly interesting.

In this paper, we studied the mechanism of the reaction of photochemical oxidation of alkynes by nitro compounds on the example of acetylene with HNO₂, CH₃NO₂, C₂H₅NO₂. The calculation was carried out using the program Gaussian 03 method B3PW91 with a basic set of 6-31g+(d). n the course of the work, the method of calculation and the reaction mechanism were determined, the geometry of the transition state and the activation energy were calculated.