Sulfonic acid-functionalized titanomagnetite nanoparticles as recyclable heterogeneous acid catalyst for one-pot solvent-free synthesis of 3,4-dihydropyrimidin-2(1<Emphasis Type="Italic">H</Emphasis>)-ones/thiones

Sulfonic acid-functionalized titanomagnetite (Fe_3?x Ti _x O₄@SO₃H) nanoparticles were prepared by grafting sulfonic acid groups on Fe_3?x Ti _x O₄ nanoparticles. This new heterogeneous acid nanocatalyst demonstrated an efficient catalytic performance in the one-pot synthesis of dihydropyrimidin-2(1H)-one/thione derivatives under solvent-free conditions with high yields. The nanocatalyst could easily be separated from the reaction mixture simply by using an external magnet, recycled and reused for several times with no significant loss of catalytic activity. These nanoparticles were characterized by different physicochemical techniques, such as Fourier transform infrared, scanning electron microscopy, energy-dispersive X-ray analysis, thermogravimetric and vibrating sample magnetometer (VSM) analyses.     

Electro‐Oxidation of 3,4‐Dihydroxybenzoic Acid in the Presence of 6‐Methyl‐1,2,4‐Triazine‐3‐Thione‐5‐One: Unique Synthesis of 7H‐Thiazolo[3,2‐b]‐1,2,4‐Triazin‐7‐One Derivative in Aqueous Media

The electrochemical oxidation of 3,4‐dihydroxy benzoic acid ( 1 ) has been studied in the presence of 6‐methyl‐1,2,4‐triazine‐3‐thione‐5‐one ( 2 ) in aqueous solution. The oxidation mechanism of 1 and its reaction in the presence of 2 was offered. It was confirmed that 1 is converted to 7H‐thiazolo[3,2‐b]‐1,2,4‐triazin‐7‐one derivative 5 through Michael addition reaction of 2 to anodically generated o‐benzoquinone. The results of the research were used for electrochemical synthesis of 5 in an undivided cell in good yield and purity.     

Water as a Green Solvent for Fast and Efficient Reduction of Carbonyl Compounds with NaBH4 under Microwave Irradiation

Reduction of varieties of carbonyl compounds such as aldehydes, ketones, α,β‐unsaturated aldehydes and ketones, α‐diketones and acyloins was carried out very fast and efficiently by sodium borohydride in water under microwave irradiation. The corresponding product alcohols were obtained in high to excellent yields.     

Activity and selectivity of Ni nanoclusters in the selective hydrogenation of acetylene: A computational investigation

In this work, the Ni_n (n = 2–10) nanoclusters were investigated to design new catalysts for the selective hydrogenation of acetylene. Our results show that among the Ni_n nanoclusters, the Ni₆ nanocluster can be used as a catalyst in the reactions of hydrogenation. In the presence of the Ni₆ nanocluster, the E_a of the forward step in the reaction of conversion of vinyl to ethylene was 21.21 kJ/mol lower than that of the reverse step in the reaction of conversion of acetylene to vinyl. Also, the E_a of the forward step in the reaction of conversion of ethyl to ethane was 96.59 kJ/mol higher than that of the reverse step in the reaction of conversion of ethylene to ethyl. According to the obtained results, the Ni₆ nanocluster can selectively act in the hydrogenation of a mixture of acetylene and ethylene.     

Effect of preparation methods of graphene oxide on permeability of free-standing membranes against polar and nonpolar species

ABSTRACT

In this study, graphene oxide (GO) was synthesized using Hummers, modified Hummers and improved Hummers methods, and then freestanding membranes were prepared based on these materials. Effects of different GO preparation methods on C/O ratio and interlayer spacing of freestanding membranes were studied. Structure of these membranes was studied by X-ray diffraction, contact angle, XRF, FT-IR, and FESEM methods. Also, permeability of ammonia, dichloromethane, and water vapor was investigated through these membranes. Results showed that, the sample prepared by the Hummers method had lower C/O ratio, smoother surface and lower permeability for polar species, such as water and ammonia vapors, than nonpolar materials. Membranes prepared using Improved Hummers method showed the least permeability against nonpolar vapors such as dichloromethane.     

On the optimization of a vertical twisted tape arrangement in a channel subjected to MWCNT–water nanofluid by coupling numerical simulation and genetic algorithm

Journal of Thermal Analysis and Calorimetry - Heat transfer and fluid flow are optimized in a three-dimensional channel under the constant heat flux boundary condition employing a genetic algorithm...     

DFT study and NBO analysis of the mutual interconversion of cumulene compounds

The B3LYP/6‐31G* method was used to investigate the configurational properties of allene (1,2‐propadiene) ( 1 ), 1,2,3‐butatriene ( 2 ), 1,2,3,4‐pentateriene ( 3 ), 1,2,3,4,5‐hexapentaene ( 4 ), 1,2,3,4,5,6‐heptahexaene ( 5 ), 1,2,3,4,5,6,7‐octaheptaene ( 6 ), 1,2,3,4,5,6,7,8‐nonaoctaene ( 7 ), and 1,2,3,4,5,6,7,8,9‐decanonaene ( 9 ). The calculations at the B3LYP/6‐31G* level of theory showed that the mutual interconversion energy barrier in compounds 1 – 8 are: 209.73, 131.77, 120.34, 85.00, 80.91, 62.19, 55.56, and 46.83 kJ mol^?1, respectively. The results showed that the difference between the average C?C double bond lengths ( ) values in cumulene compounds 1 and 2 , is larger than those between 7 and 8 , which suggest that with large n (number of carbon atoms in cumulene chain), the values approach a limiting value. Accordingly, based on the plotted data, the extrapolation to n = ∞, gives nearly the same limiting (i. e., ). Also, NBO results revealed that the sum of π‐bond occupancies, , decrease from 1 to 8 , and inversely, the sum of π‐antibonding orbital occupancies, , increase from compound 1 to compound 8 . The decrease of values for compounds 1 – 8 , is found to follow the same trend as the barrier heights of mutual interconversion in compounds 1 – 8 , while the decrease of the barrier height of mutual interconversion in compounds 1 – 8 is found to follow the opposite trend as the increase in the number of carbon atom. Accordingly, besides the previously reported allylic resonant stabilization effect in the transition state structures, the results reveal that the values, , Δ(E_HOMO ? E_LUMO), and the C atom number could be considered as significant criteria for the mutual interconversion in cumulene compounds 1 – 8 . This work reports also useful predictive linear relationships between mutual interconversion energy barriers ( ) in cumulene compounds and the following four parameters: , , Δ(E_HOMO ? E_LUMO), and C_Number. Copyright © 2007 John Wiley & Sons, Ltd.     

Electrochemical synthesis of 4-(dihydroxyphenylthio)-2H-chromen-2-one derivatives

The 4-(dihydroxyphenylthio)-2H-chromen-2-one derivatives have been synthesized by direct electrochemical oxidation of catechols in the presence of 4-mercaptocoumarin as a nucleophile in water/acetonitrile (50/50) solution, in a one-pot process, at carbon rod electrode, in an undivided cell and in constant current conditions, through an EC mechanism. The products are characterized by spectra data. Besides, the difference in electrochemical oxidation of catechol in the presence of 4-hydroxycoumarin and 4-mercaptocoumarin explained by computational structure, natural bond orbital (NBO) analysis and density functional theory (DFT: B3LYP/6-31G*//B3LYP/6-31G*) based methods, using the GAUSSIAN 98 package of programs.     

Ideal Connes-Amenability of Dual Banach Algebras

Following Runde, we define the concept of ideal Connes-amenability for dual Banach algebras. For an Arens regular dual Banach algebra \({\mathcal {A}}\), we prove that the ideal Connes-amenability of \(\mathcal {A^{**}}\), the second dual of \({\mathcal {A}}\) necessities ideal Connes-amenability of \({{\mathcal {A}}}\). As a typical example, we show that von Neumann algebras are always ideally Connes-amenable. For a locally compact group G, the Fourier–Stieltjes algebra of G is ideally Connes-amenable, but not ideally amenable.