Practical synthesis of 1,3-diaryl-substituted 3-isothiocyanatopropan-1-ones based on the reaction of chalcones with thiocyanic acid generated in situ by treatment of thiocyanate ammonium with dilute sulfuric acid has been developed.

A base-promoted ring expansion of 3-amino-4-hydroxyhexahydropyrimidine-2-thiones into 2,4,5,6-tetrahydro-3H-1,2,4-triazepine-3-thiones has been developed. Experimental data and DFT calculations showed that the reaction proceeded through fast formation of intermediate acyclic isomers of pyrimidines followed by their slow cyclization into triazepines. The starting hydroxypyrimidines were prepared by reaction of α,β-unsaturated ketones or β-alkoxy ketones with HNCS followed by treatment of the obtained β-isothiocyanato ketones with hydrazine.

Dibenzoylhydrazine derivatives are used as insect growth regulators that act through the induction of a lethal larval molting process in insects that belong to the species of Lepidoptera and Coleoptera. This paper presents linear regression models of ecdysone agonistic activity of dibenzoylhydrazine insecticides measured in the silkworm Bombyx Mori lepidopteran species cell lines. These structures were modeled through the PM7 semiempirical quantum chemical method using the MOPAC 2016 software. Several structural descriptors were derived from the energy optimized structures and were related to the insecticidal activity, expressed as pEC₅₀ values, using the multiple linear regression (MLR) and the partial least squares (PLS) methods. The dataset was divided into training and test (30% of the total number of compounds, chosen randomly) sets to test the model predictive power by several parameters. According to the squared correlation coefficients values, of 0.827 and 0.78 for the MLR and PLS models, respectively, and other statistical tests, the MLR model had better fitting results and good predictive ability compared to the PLS one. Structural features which influence the ecdysone agonistic activity of dibenzoylhydrazine insecticides encode chemical information on molecular flexibility, are related to sigma and pi bonding patterns in molecules and to geometrical descriptors invariant to translation and rotation, which contain electronic and topological information.

The applicability of organoselenium compounds in medicinal chemistry arises from their unique biological properties, among which the antioxidant activity seems to be the leading one. Since ebselen (N-phenyl-1,2-benzisoselenazol-3(2H)-one) has been proven to mimic the activity of the antioxidant enzyme glutathione peroxidase GPx, the search for more effective peroxide scavengers has become a ‘hot topic’ in this field of research. Herein, we present the synthesis of N-aryl ebselen derivatives, bearing additional electron donating or electron withdrawing groups in the N-phenyl ring, by two methods: (a) reaction of N-substituted o-iodobenzamides with lithium diselenide, (b) synthesis based on the formation of 2,2-diselenobis(benzoic acid), followed by the conversion to corresponding dichloride and further reaction with amine. Significant improvements in these methodologies are highlighted. All obtained ebselen derivatives were further converted to corresponding diselenides by the treatment with sodium borohydride. The antioxidant potential of the obtained selenium derivatives and conclusions concerning the activity-structure relation are presented.

New reaction steps have been found for the gas phase system containing nitromethane and hydrogen sulphide molecules using the PBE/6-311++G** method. In combination with our previous results the obtained data allow us to propose the reaction mechanism as a set of the events such as the hydrogen transfer from the sulphur atom to the nitrocompound accompanied with formation of the hydrogenated nitromethane radical; and the singlet nitromethane regeneration by hydrogenated nitromethane radical reaction with the hydroxyl containing fragment. The mechanism leads to formation of the atomic sulphur and nitrosomethane as main products of the reaction. It was also predicted that the fluorescence at wavelength of 349 nm could be observed as result of the considered sulphanol and nitromethane interaction.

4-Hydroxycoumarin and its derivatives are known for their anticoagulant, antibacterial, antifungal, antitumor, antibiotic and anti-HIV activities. They are also used as agrochemicals and analytical reagents. In 1999, mesoporous organosilica hybrids were prepared from bridged organosilane precursors ((ŔO)₃Si–R–Si(OŔ)₃; R: organic bridging group, Ŕ: methyl or ethyl). Such mesoporous hybrids prepared from bridged organosilane precursors have been classified as periodic mesoporous organosilicas (PMOs). PMOs are very attractive as support for heterogeneous catalysts in fine chemicals synthesis among others.

Periodic mesoporous organosilica was shown to be a highly active and efficient recyclable catalyst for the synthesis of 3,3'-arylmethylene-bis-4-hydroxycoumarins from condensation of 4-hydroxycoumarin and different aldehydes using water as a reaction medium.

The significant advantages of this procedure are short reaction times, high to excellent yields, low loading of the catalyst, avoiding the use of toxic transition metals, easy separation and purification of the products and reusability of the catalyst.

Helminthiasis is a serious problem worldwide resulting in high human morbidity and enormous economic losses in livestock, especially in tropical and sub-tropical countries. Anthelmintic drugs are used for the control of parasitic infections caused by helminths. Resistance to current anthelmintics has prompted the search for new drugs. In this context, the tricyclic dibenzo[b,e]oxepin-11(6H)-one scaffold emerges as an interesting synthetic target because a large number of compounds having this privileged structure present relevant biological activities; such as antidepressant, anxiolytic, antipsychotic, antitumor, and anti-inflammatory properties.

Herein, we describe the development of first systematic study for the generation of a small library of dibenzo[b,e]oxepin-11(6H)-ones by direct intramolecular acylation from readily available 2-(phenoxymethyl)benzoic acids. For this purpose, a novel and efficient cooperative system consisting of SnCl₂ and Cl₂CHOCH₃ (DCME) is presented. This new methodology show be compatible with a wide variety of functional groups in good to excellent yields and high regioselectivity. The generality of present protocol was applied to the scalable and reproducible synthesis of tricyclic antidepressant doxepin. The synthesized dibenzo[b,e]oxepinones were evaluated for their biological activity using the free-living nematode Caenorhabditis elegans as effective and cost-efficient model system for anthelmintic discovery. 

Magnetic bismuth ferrite nanoparticles were prepared by microwave method. We used Iron(III) nitrate nonahydrate, bismuth nitrate as initial reagents, glycine as an organic template and ammonium nitrate as co-oxidizer. This solid phase reaction was done under microwave radiation with the power of 900 W for 20 minutes. After the treatment, the result compound washed with distilled water and ethanol and dried at 70°C. This method has advantages such as simple, fast, reduces energy and environmental friendly. The product was characterized by Powder X-ray diffraction (PXRD), Scanning electron microscopy (SEM), Fourier transform infrared (FT-IR) and vibrating sample magnetometer (VSM). Also, the adsorption behavior of congo red as an organic pollutant was evaluated.

We synthesized magnetic nickel ferrite nanoparticles by auto-combustion method using microwave radiation. Iron(III) nitrate nonahydrate, nickel nitrate pentahydrate and glycine as reactants were mixed. Then, this mixture was transferred into a domestic microwave oven with a power of 900 W for 30 min. The product was characterized by X-ray Diffraction (XRD), Fourier Transform Infrared spectroscopy (FT-IR) and Scanning Electron Microscopy (SEM). Also, application of synthesized nickel ferrite nanoparticles was studied for adsorption of Congo Red as an organic pollutant from aqueous solution.

In recent decades, development of Li-Battery technology is due to the transition from traditional liquid electrolytes to solid state electrolytes [1]. In this study, a porous and stable metal organic framework (MOF) is synthesized and utilized as a filler of a nanocomposite. The metal-organic frameworks are widely used in batteries attribute to their huge surface area, high porosity, low density, controllable structure and tunable pore size that can favor the electrochemical reaction, interfacial charge transport, and provide short diffusion paths for ions [2]. MOFs having porous structure, exhibit high surface area which gives them a variety of applications in storage of gases, catalysis, adsorption and removal of heavy metals and dyes, drug delivery and etc. These days, MOFs are extensively used in batteries and super-capacitors [3].

A Nano-composite polymer electrolyte (NCPE) is prepared via cast-solution method by which Zr-BTC MOF, benzene-1,3,5-tricarboxylic acid (H₃BTC), and lithium bis(trifluoromethanesulfonyl) imide (LiTFSI) are used as fillers for poly methyl metacrylate (PMMA) matrices. These polymer electrolytes react well in electrochemical reactions and MOF will increase the ionic conductivity of the nano-composite electrolyte. Therefore, the charge/discharge efficiency will be enhanced [4].

References

[1] Gerbaldi, Claudio, Jijeesh R. Nair, M. Anbu Kulandainathan, R. Senthil Kumar, Chiara Ferrara, Piercarlo Mustarelli, and Arul Manuel Stephan. "Innovative high performing metal organic framework (MOF)-laden nanocomposite polymer electrolytes for all-solid-state lithium batteries."Journal of Materials Chemistry A 2, no. 26 (2014): 9948-9954.

[2] Ke, Fu-Sheng, Yu-Shan Wu, and Hexiang Deng. "Metal-organic frameworks for lithium ion batteries and supercapacitors." Journal of Solid State Chemistry 223 (2015): 109-121.

[3] Wu, Renbing, Xukun Qian, Kun Zhou, Hai Liu, Boluo Yadian, Jun Wei, Hongwei Zhu, and

Yizhong Huang. Journal of Materials Chemistry A 1, no. 45 (2013): 14294-142.

[4] Stephan, A. Manuel, and K. S. Nahm. "Review on composite polymer electrolytes for lithium batteries." Polymer 47, no. 16 (2006): 5952-5964