The simulation of photooxidation reaction of acetylene by triplet nitro compounds was performed by means of the uB3LYP/6-31g+(d) quantum chemistry method. HNO₂ was selected as an oxidizing agent, and acetylene was used as a substrate in quantum chemistry calculations of the reactions giving glyoxal as a product. The final product is obtained in four stages, the transition state geometry and activation energy were determined for all steps involved.

Based on 1-(2-alkylfuryl-2)benzimidazoles new polycyclic fused pyrrolopyrazine derivatives were prepared. Pyrrolopyrazine framwork was obtained via simultaneous formation of both pyrrole and pyrazine cycles from furan ring.

The method uB3LYP/6-31g+(d) was used to simulate the reaction of photochemical oxidation of olefins such as ethylene with ortho-ClNO₂Ph, para- ClNO₂Ph in the triplet state. It is found that photooxidation of an olefin occurs in two stages. In the first step, the complex formation of the nitro compound with the olefin has place and in the second step its further transformation to nitrosocompound and ethylene oxide occurs. The activation energies for the first reaction of orto-ClNO₂Ph with ethylene was 25.24 kcal mol^-1 and for the second reaction of para-ClNO₂Ph was 36.40 kcal mol^-1.  Conformation of the transition states was verified by IRC recovering and by the existence of the only negative frequency.

In this paper, a simple, green, and efficient approach was used to the synthesis of various 2-aminothiophenes derivatives with excellent yields (97%) in a short reaction time under ball milling technique without any solvent and any catalyst through Gewald reaction. A direct condensation of an equimolar amount of an ethyl acetoacetate/acetyl acetone, malononitrile/ethyl cynoacetate, and elemental sulfur  under ball milling offered 2-aminothiophenes derivatives in 30 min at 750 rpm.

For a long period, Selenium was considered mainly a toxic element and has been the object of disputes for its controversial balance between beneficial and toxic effects. Nowadays, many evidences demonstrated its role as essential microelement in mammalian diet, having an essential role in redox homeostasis of all the living systems. Around 25 proteins were discovered to contain a selenocysteine in the place of the more common sulfureted amino acid and, in this protein, selenium have the main role in the catalytic center and playng a key role in several major metabolic pathways such as thyroid hormone metabolism, antioxidant defense systems, and immune functions. Many studies report that selenium has a protective effect against some forms of cancer decreases, cardiovascular disease mortality, regulates the inflammatory mediators in asthma, maintains bone homeostasis and protects against bone loss. Antioxidant activities of organoselenium compounds has been widely studied and discussed in a number of recent review article. In this communication taking inspiration from a number of recent publications we want to highlight that other biological activities can be envisioned for organoselenium compounds deriving from the peculiar reactivity of this element.

Ab initio calculations were used to analyze the
interaction of C4B2H6 with HF and LiH molecules at the
mp2/6-311++ g(2d,2p) computational level. Interaction of
C4B2H6 with HF results to H–FH–C and C–BH–F, C–
CH–F hydrogen bond as well as B–HH–F dihydrogen
bond complexes. Also interaction of C4B2H6 with LiH
results to B–CLiH, C–CLiH and B–HLiH lithium
bond as well as C–HH–Li dihydrogen complexes. In the
both cases, complexes involving interaction of HF or LiH
with peripheral B–C and C–C bonds of the C4B2H6 backbone
have greater stabilities. The structures of complexes
have been analyzed using AIM and NBO methodologies.

Thiosemicarbazones are formed by the condensation of an aldehyde or ketone with a thiosemicarbazide. They have high coordinative capacity given that they have several potential donor atoms through which they can bind to transition metals. This coordinative capacity can be increased if the R1 and R2 substituents include additional donor atoms. In addition, thiosemicarbazones as well as their semicarbazones analogues have considerable biological and pharmacological interest because of their antibacterial, antiviral and antitumor activity [1-2].

This communication includes the preparation and characterization of a series of thiosemicarcarbazones and their applications in the synthesis of palladium organometallic compounds [3-4].

Acknowledgments

We wish to thank the financial support received from the Xunta de Galicia (Galicia, Spain) under the Grupos de Referencia Competitiva Programme Projects GRC2015/009.

References

[1] S. Cruz; S. Bernés; P. Sharma; R. Vazquez; G. Hernandez; R. Potillo; R. Gutierrez, Appl. Organomet. Chem., 2010, 24, 8.

[2] A. Garoufis; S. K. Hadjikakou; N. Hadjiliadis, Coord. Chem. Rev., 2009, 253, 1384.

[3] P. Kalaivani; R. Prabhakaran; F. Dallemer; P. Poornima; E. Vaishnavi; E. Ramachandran; V. V. Padma; R. Renganathan; K. Natarajan, Metallomics, 2012, 4, 101.

[4] E. Budzisz; R. Bobka; A. Hauss; J. N. Roedel; S. Wirth; I. P. Lorenz; B. Rozalska; M. Wieckowska-Szakiel; U. Krajewska; M. Rozalski, Dalton Transactions, 2012, 41, 5925.

Abstract

Organic Pigments are one of the most common pollutants in waste water of many industries such as textiles, chemicals, etc [1]. One of these hazardous pigments is methylene blue, a cationic pigment being a mutagen, carcinogen and resistant to biological decomposition [2]. There are various techniques to eliminate this pollutant, for example, chemical oxidation [3], floatation and coagulation [4], electrochemical treatment [5], liquid-liquid extraction [6], membrane filtration [7], ozonation [8] and surface adsorption [9]. Another way of eliminating this pollutant is photocatalytic analysis. Among these treatment methods, photocatalysis is a green and suitable technology to decrease organic pollutants in wastewater which has considered as a promising approach for pollution abatement and recovering of wastewaters [10]. Many studies have been reported that numerous organic pollutants can be decomposed completely through photocatalysis using metal oxide semiconductor nanostructure under UV irradiation [11]. Due to this reason that only about 4% of the solar spectrum is in the UV region, various high performance visible light photocatalysts have been developed [12]. However to the best of our knowledge, MOFs and their composites have not been widely studied for the photocatalytic degradation of organic dyes from wastewater pollutions. In this work, for the first time, we have synthesized a novel MOF/BiFeO₃ composite as a catalyst with a high efficient photocatalytic capability for the degradation of methylene blue (MB) in visible light range in the presence of LED 5W lamp. The nanoscale pores in addition to the photocatalytic degradation process, causing part of the contaminants to be removed from the environment by adsorption. 

References

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[2] S.-M. Lee, S.-T. Ong, Oxalic Acid Modified Rice Hull as a Sorbent for Methylene Blue Removal, APCBEE Procedia. 9 (2014) 165-169.

[3] E. Oguz, B. Keskinler, Comparison among O₃, PAC adsorption, O₃/H₂O₂ and O₃/PAC processes for the removal of Bomaplex Red CR-L dye from aqueous solution, Dyes and Pigments. 74 (2007) 329-334.

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Pyrethrin; derived from natural source (Chrysanthemum cinerariifolium) confirmed as a fundamental nucleus for the development of pyrethroids which ultimately resulted in the outstanding insecticidal activity by targeting the nervous systems of insects. To date, the binding and entry mechanism by which RSV infects respiratory epithelial cells is not still well understood and need to be explored. Notably, pyrethrins have exhibited considerable antiviral potential & thus an effort was made computationally to evaluate the pyrethroids as hopeful inhibitors of Respiratory Syncytial Virus (RSV). Type 1 & type 2 Pyrethroids were subjected to docking simulations by using Maestro 9.2 version (Schrodinger LLC). Cyfluthrin showed better binding interactions against RSV (Glide score: -4.54). Remarkably, it showed two hydrogen bonding interactions with Lys46 (1.82 Å) & Hie151 (2.19 Å) of RSV protein receptor. The decrease in glide score is evidence for greater bond stability with protein. Based on the current findings, these studies in future may act as effective predecessor tool to further validate pyrethroids with wet lab experiments as capable antiviral agents for RSV.

Tanshinone IIA is derived from the dried roots of Salvia miltiorrhiza Bunge, a traditional Chinese medicine. Although Salvia miltiorrhiza has been applied for many years, the toxicity of the mono-constituent of Salvia miltiorrhiza, tanshinone IIA, is not been fully studied. In vitro analysis of the teratogenicity and embryo lethality of tanshinone IIA have been evaluated by using zebrafish embryos of removing chorions. After treated zebrafish embryos with tanshinone IIA for 4 days periods, the results showed that tanshinone IIA have teratogenic and lethal effects in zebrafish embryos. The LC₅₀ value is 15.1 µM, and when the concentration is beyond 20 µM, teratogenicity is manifested. The main endpoints of teratogenicity are scoliosis, malformation of tail, growth retardation, and pericardium edema. This study suggested the safe dose of tanshinone IIA might be low.