Determination of H2S,COS, CS2 and SO2 by an aluminium nitride nanocluster: DFT studies

ABSTRACT

Density functional theory calculations were used to investigate the potential application of an AlN nanocluster in the detection of H₂S, COS, CS₂ and SO₂ gases. In overall, the order of strength of interaction of these gases with the nanocluster is as follows: SO₂ (E_ad?=??17.6?kcal/mol)?>?H₂S (E_ad?=??14.0?kcal/mol)?>?COS (E_ad?=??8.4?kcal/mol)?>?CS₂ (E_ad?=??4.5?kcal/mol). This indicates that by increasing the electric dipole moment, the adsorption energy becomes more negative. We found that the Al₁₂N₁₂ nanocluster may be a promising work function-type sensor for SO₂ gas among the studied gases. Also, it is an electronic sensor for both SO₂ and CS₂ gases but selectively acts between them because of their different effects on the electrical conductivity. It is neither work function-type nor electronic sensor for H₂S and COS gases. The AlN nanocluster benefits from a short recovery time about 7.7?s and 18.0?ms for desorption of SO₂ and CS₂ gases from its surface at room temperature, respectively. It is also concluded that this cluster can work at a humid environment.     

MgCl2/Et3N Base System as a New Catalyst for the Synthesis of α‐Hydroxyphosphonate

An efficient and simple synthesis of α‐hydroxyphosphonates via reaction of aldehydes and ketones with dimethylphosphite in the presence of MgCl₂/Et₃N base system is reported. The use of readily available and easy to handle reagent MgCl₂/Et₃N makes this method simple, convenient, and practical.     

Synthesis,antibacterial evaluation and survey on the thermophysical characteristics of novel medically applicable polyamides containing pharmaceutically outstanding triazole moieties

There are many different strategies to decrease the incidence of infection of medical device and food related containers. One way to prevent infection is by modifying the polymers used in making the devices and containers. Incorporation of antimicrobial agents in the bulk material or in formulations of medical devices production has been considered a viable alternative for systemic application of antibiotics. In this article, preparation of a series of triazole containing polymers, poly(triazole-amide-imide)s (PTAI)s and poly(triazole-amide) (PTA)s, and their monomers are reported. These polymers were readily soluble in a variety of organic solvents, showed significant thermal properties and also viscosities in the range of 0.55–0.66 dL/g. They have been tested against a range of Gram-positive and Gram-negative pathogens. The results indicated that these novel polymers containing triazole moiety in their repeating units can effectively control Gram-positive and negative pathogens and their physic-chemical properties besides their antibacterial characteristics make them unique candidate for using in the manufacturing of the medical devices.     

Phospha-Michael addition of phosphorus nucleophiles to α,β-unsaturated malonates using 3-aminopropylated silica gel as an efficient and recyclable catalyst

3-Aminopropylated silica gel, which is prepared from commercially available and cheap starting materials, is introduced as an efficient and recyclable catalyst for the phospha-Michael addition of phosphorus nucleophiles to α,β-unsaturated malonates. Short reaction times, mild reaction conditions, ease of recovery and catalyst reusability make this method a new, economic and waste-free chemical process for the synthesis of β-phosphonomalonates.     

A simple and efficient large-scale synthesis of 3-hydroxyphthalans via oxa-Pictet-Spengler reaction catalyzed by nanosilica sulfuric acid

Nanosilica sulfuric acid is found to be a new, powerful and reusable heterogeneous catalyst for the rapid synthesis of 3-hydroxyphthalans via condensation of aromatic aldehydes and 3-hydroxybenzyl alcohols under conventional heating and microwave irradiation. Scale-up preparation of these heterocycles is also carried out.     

Nuclear model calculation on charge particle induced reaction on Rb and Kr targets and targetry for 82Sr production

The ⁸²Sr/⁸²Rb radionuclide generator is used very commonly in positron emission tomography. ALICE/ASH and TALYS 1.0 codes were used to calculate excitation functions for proton, alpha and ³He induced on various targets that lead to produce ⁸²Sr radioisotope using intermediate energy accelerators. Recommended thickness of the targets according to SRIM code was premeditated. The application of those data, particularly in the calculation of integral yields, is discussed and theoretical integral yields for any reaction were computed. To consider precision of TALYS 1.0 code calculations, ⁸⁵Rb(p,4n)⁸²Sr process was determined as most interesting one due to radionuclide purity. The TALYS 1.0 code predicts a maximum cross-section of about 130 mb at 47 MeV for this reaction. Rubidium chloride deposition on copper substrate was carried out via sedimentation method in order to produce ⁸²Sr. 2.98 g RbCl, 1.043 g ethyl cellulose, 10 mL acetone were used to prepare a layer of enriched rubidium chloride of 11.69 cm² area and 0.34 g/cm² thickness.     

Sm3+ Potentiometric Membrane Sensor as a Probe for Determination of Some Pharmaceutics

The increase use of ion sensors in the fields of environmental, agricultural, and medical analysis is stimulating analytical chemists to develop new sensors for fast, accurate, reproducible, and selective determination of various ions. In this study a new samarium membrane sensor was constructed and for the first time, it was applied as a probe in indirect determination of hyoscine, homatropine, and tramadol drugs in their pharmaceutical formulation. The proposed membrane sensor was constructed based on a membrane containing 2% sodium tetraphenyl borate (NaTPB) as an anionic additive, 63% dibutyl phthalate (DBP) as solvent mediator, 5% ionophore, and 30% poly(vinyl chloride) (PVC). The proposed Sm(III) electrode exhibits a Nernstian response of 19.35±0.2 mV per decade of samarium concentration, and has a lower detection limit of 1.0×10^?7 M. The linear range of the sensors was 1.0×10^?7–1.0×10^?1 M. It works well in the pH range of 3.0–8.0.