Sharif Digital Repository

Gas-phase acidities of nucleosides, combined with the knowledge of deprotonation sites, could improve our understanding of chemical reactions to biological systems. In this paper, we mainly focus our attention on the influence of cation coordination on acidities of multiple sites in cytosine nucleosides. The acidities of multiple sites in M +-L (where L represents cytosine nucleosides and M + is an alkali metal ion, including Li +, Na + and K +) complexes have been investigated theoretically, employing B3LY P6-311++G(d,p) basis sets. The geometrical characters, gas-phase acidities, sugar puckering and electronic properties of non-deprotonated and/or deprotonated complexes have been... 

This study examines the air quality on line 1 and 2 of Tehran underground metro. The total suspended particulate (TSP), PM10, PM2.5, PM1, CO2, NO, NO2, SO2, relative humidity and air temperature were measured. An integrated air quality index was also calculated for each location. The results revealed that, PMlO, PM2.5, and SO2 concentrations are higher than their environmental standard levels. The in station CO2 levels are higher while its' in train levels are lower than environmental permissible level. The air quality index showed that the in-train air quality is more acceptable than the instation air quality  

A novel magnetic heterogeneous copper catalyst was synthesized by immobilization of copper ions onto triazole functionalized Fe3O4. The catalyst was fully characterized by FT-IR, TGA, CHN, SEM, TEM, EDX and atomic adsorption spectroscopy. The resulting catalyst was used in the synthesis of 1,2,3-triazoles via a one-pot three component reaction of alkynes, alkyl halides, sodium azides under green conditions. The catalyst was reused ten times and no significant loss of activity was observed  

Perovskite solar cells have been constructed under ambient conditions by using 2,2',7,7'-Tetrakis-(N,N-di-4-methoxyphenylamino)-9,9'-spirobifluorene (spiro-OMeTAD) mixed with a small quantity of soluble tetra-n-butyl substituted copper phthalocyanine as hole transporting material. The introduction of the phthalocyanine derivative resulted in an impressive increase of cell efficiency, which changed from 10.4% in the absence to 15.4% in the presence of phthalocyanine. This effect is related to the creation of deep traps in the hole transporting phase which block back-travelling electrons as well as to the improvement of the structural quality of the spiro-OMeTAD film in the presence of... 

Perovskite solar cells have been constructed under the standard procedure by employing soluble tetratriphenylamine-substituted Zn phthalocyanine as hole transporting material. Solution processed device construction was carried out under ambient conditions of 50–60% ambient humidity. Triphenylamine substitution played the double role of imparting solubility to the core metal phthalocyanine as well as to introduce electron-rich ligands, which could enhance the role of Zn phthalocyanine as hole transporter. Indeed, the obtained material was functional. The present data highlight tetratriphenylamine-substituted Zn phthalocyanine as hole transporting material but also highlight the importance of... 

An efficient electrocatalyst for Pt-free I−/I3 − reduction has been synthesized by high temperature treatment of graphene oxide-cobalt phthalocyanine mixtures. The graphitic material was characterized by various techniques and was found to consist of reduced graphene oxide carrying CoN3 entities, obtained by thermal decomposition of cobalt phthalocyanine. This material had an ionization potential equal to 4.9±0.1 eV and thus it was judged appropriate to act as reduction electrocatalyst for the I−/I3 − redox electrolyte. It was subsequently deposited as thin film on FTO electrodes, which were employed as counter electrodes for dye-sensitized solar cells. Its capacity to reduce I−/I3 − redox... 

Readily prepared copper nanoparticles supported on CeO2 have been found to effectively catalyse the 1,3-dipolar cycloaddition (CuAAC) of a variety terminal alkynes and organic azides generated in situ from sodium azide and different organic halides furnishing the corresponding 1,2,3-triazoles in excellent yields. Cu nanoparticles supported on CeO2 have been characterized by X-ray diffraction analysis, energy dispersive X-ray analysis, scanning electron microscope and transmission electron microscope. The salient features of the present protocol are shorter reaction time, mild reaction conditions, reusability of the catalyst, and applicability to a wide range of substrates. © 2016 Elsevier... 

The reaction of Fe(acac)3 and 2-(2′-hydroxyphenyl)oxazoline (Hphox) as a bidentate O,N donor ligand afforded a six-coordinated iron(III) complex [Fe(phox)2(acac)] with distorted octahedral configuration. The complex was isolated as an air-stable crystalline solid and characterized by elemental analysis, FTIR, solution electrical conductivity, and by single-crystal X-ray structure analysis. The structure, electronic properties, and vibrational normal modes of the complex were investigated by DFT. The use of this complex as a catalyst for the oxidation of sulfides to their corresponding sulfoxides using urea hydrogen peroxide as the primary oxidant was investigated. The catalyst shows very... 

Perovskite solar cells have been constructed under ambient conditions by using 2,2',7,7'-Tetrakis-(N,N-di-4-methoxyphenylamino)-9,9'-spirobifluorene (spiro-OMeTAD) mixed with a small quantity of soluble tetra-n-butyl substituted copper phthalocyanine as hole transporting material. The introduction of the phthalocyanine derivative resulted in an impressive increase of cell efficiency, which changed from 10.4% in the absence to 15.4% in the presence of phthalocyanine. This effect is related to the creation of deep traps in the hole transporting phase which block back-travelling electrons as well as to the improvement of the structural quality of the spiro-OMeTAD film in the presence of... 

Copper phthalocyanine can effectively act as alternative small molecule hole transporting material in perovskite solar cells. In order to produce solution processed devices, a soluble copper phtalocyanine has been synthesized by n-butyl substitution and it was compared to commercially available tert-butyl substituted copper phthalocyanine. It was found that the configuration of the butyl chain plays a very important role in film conductivity and in the subsequent efficiency of solar cells, n-bytyl derivative being the most effective hole transporter. Such a result is due to the fact that n-butyl derivative allows better packing of the molecules in the film and stronger π-π interaction  

A new heterogeneous copper catalyst was synthesized by immobilization of copper ions onto magnetic nanoparticles with a new ligand based on triazole. The catalyst was characterized using scanning and transmission electron microscopies, atomic absorption and Fourier transform infrared spectroscopies, and thermogravimetric, elemental and energy-dispersive X-ray analyses. The results confirmed that a good level of organic groups was immobilized on the magnetic nanoparticles. Huisgen cycloaddition reaction was chosen as a model reaction for the investigation of catalyst activity under green conditions. Phenylacetylene and benzyl bromide derivatives were used for the synthesis of triazoles. The... 

Organometal halide perovskite solar cells have been constructed using soluble tetra-n-butyl-copper phthalocyanine as hole transporting material. Devices were constructed and characterized under ambient conditions of 50–60% ambient humidity. Soluble copper phthalocyanine gave a modest PCE of 7.3% but when a buffer layer of either Al2O3 or graphene oxide was introduced between the perovskite and the hole transporting layer the cell efficiency extensively increased and reached 14.4% in the presence of graphene oxide. Corresponding data obtained by employing the standard spiro-OMeTAD as hole transporter gave equivalent performance. Combination then of tetra-n-butyl-copper phthalocyanine with... 

Two new macrocyclic ligands containing 17- and 19-membered O2N3-donor aza-crowns anchored to [60]Fullerene were synthesized and characterized by employing HPLC, electrospray ionization mass (ESI-MS), 1H and 13C NMR, UV–vis, IR spectroscopies, as well as powder X-ray diffraction (PXRD) and thermogravimetric analysis (TGA) in solid state. TGA measurements revealed that upon linking each of these macrocycle rings to [60]Fullerene, the decomposition point measured for [60]Fullerene moiety was increased, indicating on the promoted stability of [60]Fullerene backbone during binding to these macrocyclic ligands. Moreover, the ground state non-covalent interactions of [60]Fullerene derivatives of... 

The preparation of two new azulene-based imine ligands N-(2,6-diisopropylphenyl)-6-tBu-1-azulenylmethaneimine, 3, and N-(2,6-diisopropylphenyl)-6-tBu-3-(2,6-diisopropylphenyliminomethyl)-1-azulenylmethaneimine, 4, is described. These imine ligands display stimuli responsive emissive behavior and their fluorescence can be switched on and off by protonation and neutralization with trifluoroacetic acid and trimethylamine, respectively. The cyclometalation of the monoimine ligand by platinum gave the cyclometalated complex [PtMe(SMe2)(3′)], 5, (where the prime denotes the cyclometalated ligand 3). The reaction of 5 with TlPF6 yields the trinuclear bent Pt2Tl complex {[PtMe(SMe2)(3′)]2(μ-Tl)}PF6,... 

Molybdenum(VI)–oxodiperoxo complex containing an oxazine ligand, ([MoO(O2)2(phox)], phox: 2-(2′-hydroxyphenyl)-5,6-dihydro-1,3-oxazine) was conveniently synthesized and immobilized onto chloro-functionalized mesoporous silica SBA-15 by covalent bonding between the chloropropyl group on the internal surface of the pores and the nitrogen atom of oxazine ligand yielding [MoO(O2)2(phox)]/SBA-15. The resulting material was characterized by FT-IR, TGA, XRD, SEM, TEM, EDX, ICP-AES, BET and UV–vis spectroscopy. The heterogeneous catalyst [MoO(O2)2(phox)]/SBA-15 was employed in the epoxidation of alkenes, exhibiting high catalytic performance and selectivity for epoxide similar to that of homogeneous... 

Highly porous nanocomposites of graphitic-carbon nitride and tin oxide (g-C3N4/SnO2) were prepared through simple pyrolysis of urea molecules under microwave irradiation. The initial amount of tin was varied in order to investigate the effect of SnO2 content on preparation and properties of the composites. The synthesized nanocomposites were well-characterized by XRD, FE-SEM, HR-TEM, BET, FTIR, XPS, DRS, and PL. A homogeneous distribution of SnO2 nanoparticles with the size of less than 10 nm on the porous C3N4 sheets could be obtained, suggesting that in-situ synthesis of SnO2 nanoparticles was responsible for the formation of g-C3N4. The process likely occurred by the aid of the large... 

In the present work, mesoporous nitrogen-doped carbon nanotubes (N-CNTs) were synthesized by using a low-cost and unique set of precursors (camphor and urea). The CVD method at 1000 °C was used with different camphor/urea ratios, and Co-Mo/MgO nanocatalyst was utilized as growth catalyst. Application of mesoporous N-CNTs in selective oxidation of H2S was studied experimentally and N-CNTs interactions with H2S was also investigated using DFT calculations. The as-synthesized N-CNTs were characterized using FTIR, FE-SEM, elemental analysis, X-ray diffraction (XRD), XPS and nitrogen adsorption/desorption. The N-CNT2 sample with urea to camphor ratio (U/C) of 1 showed the highest sulfur yield at... 

A headspace solid-phase dynamic extraction (HS-SPDE) technique was developed by the use of polypyrrole (PPy) sorbent, electropolymerized inside the surface of a needle, as a possible alternative to solid-phase microextraction (SPME). Thermal desorption was subsequently, employed to transfer the extracted analytes into the injection port of a gas chromatography-mass spectrometry (GC-MS). The PPy sorbent including polypyrrole-dodecyl sulfate (PPy-DS) was deposited on the interior surface of a stainless steel needle from the corresponding aqueous electrolyte by applying a constant deposition potential. The homogeneity and the porous surface structure of the coating were examined using the... 

There are high attractions in the development of conducting polymer (CP) coatings to improve the electrochemical properties and biocompatibility of electrodes in the area of biosensors. A new type of the modified electrodes is prepared in a layer-by-layer process by using multi-walled carbon nanotube (MWCNT) and poly-pyrrole. In this procedure, the glassy carbon electrode is casted by a drop suspension of MWCNT, which leads to form a thin film of nanotube on its surface. In the second step, electrochemical polymerization of pyrrole in the presence of tiron (used as doping anion) is performed on the surface of the MWCNT pre-coated electrode. The modification procedure led to fabrication of a... 

The supernatant obtained from the extracellular laccase produced by Phanerochaete chrysosporium was used as the enzyme source to conduct a partial purification, characterization and dye decolorization study. The partially purified enzyme was stable in the pH range of 3–5 and showed an optimum activity at pH 4.0, using guaiacol as a substrate. Laccase stability of pH was determined and discovered to retain 100% of its activity at a pH of 4.0 after 2 h. The maximum enzyme activity was obtained between 30 and 50 °C. The maximum velocity and Michaelis constant were calculated as 3.171 µM−1·min and 1628.23 µM, respectively. The enzyme was activated by Fe2+, Zn2+, Ca2+ and Cu2+, while Hg2+, Mn2+,...