Journal of Chemistry http://www.hindawi.com The latest articles from Hindawi Publishing Corporation © 2016 , Hindawi Publishing Corporation . All rights reserved. Synthesis and In Vitro Evaluation of New Thiosemicarbazone Derivatives as Potential Antimicrobial Agents Sun, 07 Feb 2016 14:12:41 +0000 http://www.hindawi.com/journals/jchem/2016/1692540/ In an effort to develop potent antimicrobial agents, new thiosemicarbazone derivatives were synthesized via the reaction of 4-[4-(trifluoromethyl)phenyl]thiosemicarbazide with aromatic aldehydes. The compounds were evaluated for their inhibitory effects on pathogenic bacteria and yeasts using the CLSI broth microdilution method. Microplate Alamar Blue Assay was also carried out to determine the antimycobacterial activities of the compounds against Mycobacterium tuberculosis H37Rv. Among these derivatives, compounds 5 and 11 were more effective against Enterococcus faecalis (ATCC 29212) than chloramphenicol, whereas compounds 1, 2, and 12 and chloramphenicol showed the same level of antibacterial activity against E. faecalis. Moreover, compound 2 and chloramphenicol exhibited the same level of antibacterial activity against Staphylococcus aureus. On the other hand, the most potent anticandidal derivatives were found as compounds 2 and 5. These derivatives and ketoconazole exhibited the same level of antifungal activity against Candida glabrata. According to the Microplate Alamar Blue Assay, the tested compounds showed weak to moderate antitubercular activity. Zafer Asım Kaplancıklı, Mehlika Dilek Altıntop, Belgin Sever, Zerrin Cantürk, and Ahmet Özdemir Copyright © 2016 Zafer Asım Kaplancıklı et al. All rights reserved. Diversity of 4-Chloro-2-nitrophenol-Degrading Bacteria in a Waste Water Sample Thu, 04 Feb 2016 06:41:50 +0000 http://www.hindawi.com/journals/jchem/2016/7589068/ Eighteen bacterial strains, isolated from a waste water sample collected from a chemically contaminated site, Patancheru (17°32′N 78°16′E/17.53°N 78.27°E), India, were able to decolorize 4-chloro-2-nitrophenol (4C2NP) in the presence of an additional carbon source. These eighteen 4C2NP-decolorizing strains have been identified as members of four different genera, including Bacillus, Paenibacillus, Pseudomonas, and Leuconostoc based on the 16S rRNA gene sequencing and phylogenetic analysis. Most of the bacteria (10) belonged to the genus Bacillus and contributed 56% of the total 4C2NP-degrading bacteria, whereas the members of genera Paenibacillus and Pseudomonas represented 22% and 17%, respectively, of total 4C2NP-degrading isolates. There was only one species of Leuconostoc capable of degrading 4C2NP. This is the first report of the diversity of 4C2NP-decolorizing bacteria in a waste water sample. Furthermore, one bacterium, Bacillus aryabhattai strain PC-7, was able to decolorize 4C2NP up to a concentration of 2.0 mM. Gas chromatography-mass spectrometry analysis identified 5-chloro-2-methylbenzoxazole as the final product of 4C2NP decolorization in strain PC-7. Pankaj Kumar Arora, Alok Srivastava, and Vijay Pal Singh Copyright © 2016 Pankaj Kumar Arora et al. All rights reserved. A Simple HPLC-ELSD Method for Sugar Analysis in Goji Berry Wed, 03 Feb 2016 11:41:37 +0000 http://www.hindawi.com/journals/jchem/2016/6271808/ Fructose, glucose, and sucrose were identified and quantified in commercial samples of Lycium barbarum L. fruits (goji berries) by high performance liquid chromatography-evaporative light scattering detector (HPLC-ELSD) method. This study described a rapid, simple, sensitive, selective, and reliable HPLC method suitable for the profiling of major sugars in berries, the evaluation of the nutritional/energetic properties, and assessment of the maturation stage. The proposed analytical method was validated and the results showed good precision, accuracy, and linearity. In all analyzed goji fruits, glucose and fructose were the predominant sugars, while sucrose content was about ten times lower than each monose. It was observed that glucose and fructose were detected in comparable quantities in all considered samples. Quantitative analysis showed that fructose, glucose, and sucrose content ranged from 154.20 to 259.13 mg g−1, from 152.92 to 284.60 mg g−1, and from 13.75 to 36.43 mg g−1, respectively. D. Montesano, L. Cossignani, L. Giua, E. Urbani, M. S. Simonetti, and F. Blasi Copyright © 2016 D. Montesano et al. All rights reserved. Synthesis and Antibacterial Activity of Some Derivatives of 2-Methylbenzimidazole Containing 1,3,4-Oxadiazole or 1,2,4-Triazole Heterocycle Wed, 03 Feb 2016 11:36:00 +0000 http://www.hindawi.com/journals/jchem/2016/1507049/ 5-[(2-Methyl-1H-benzimidazol-1-yl)methyl]-1,3,4-oxadiazole-2-thiol or 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-thiol which were prepared starting from 2-methylbenzimidazole in the reaction with appropriate N-aryl-2-chloroacetamides afforded two series of N-aryl-2-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1,3,4-oxadiazol-2-ylsulfanylacetamides and N-aryl-2-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-ylthioacetamides, respectively. The structures of the compounds were elucidated on the basis of IR, MS, 1H-NMR, and 13C-NMR spectral data. The compounds containing 1,3,4-oxadiazole or 1,2,4-triazole heterocycle also were tested for their antimicrobial activity against bacteria, mold, and yeast. Cong Nguyen Tien, Duc Tran Thi Cam, Ha Bui Manh, and Dat Nguyen Dang Copyright © 2016 Cong Nguyen Tien et al. All rights reserved. Nanoquantitative Structure-Property Relationship Modeling on C42 Fullerene Isomers Wed, 03 Feb 2016 10:04:38 +0000 http://www.hindawi.com/journals/jchem/2016/1791756/ The interest of scientists in nanostructures has been increased in the last years and proper methods for their assessment are needed. In silico methods found their usefulness in the replacement of experimental evaluation and are successfully used as efficient alternatives for estimation and prediction of compound’s properties or activities. In this paper, it is shown that a Quantitative Structure-Property Relationship method is proper to be applied also on nanostructures. Based on computational experiment, several models to describe the total strain energy of C42 fullerene isomers were obtained and their characteristics are presented. Furthermore, the best performing model obtained on C42 fullerene isomers was validated on C40 fullerene isomers. Sorana D. Bolboacă and Lorentz Jäntschi Copyright © 2016 Sorana D. Bolboacă and Lorentz Jäntschi. All rights reserved. CH4 Separation from Coal Bed Methane by Hydrate in the SDS and THF Solution Wed, 03 Feb 2016 09:54:11 +0000 http://www.hindawi.com/journals/jchem/2016/9575736/ Hydrate-based separation experiments on simulate coal bed methane gas have been conducted in THF solution and SDS solution. In this work, a novel hydrate-based gas separation process was used to enhance CH4 separation from a 65.7% CH4/20.2% N2/O2 gas mixture in the presence of 300 ppm SDS and 19% THF solution. The characteristics of the CH4 separation efficiency, fluctuation of temperature, and pressure were studied at different promoter solution. It was found that hydrate formation was induced by promoter in the solution and occurred immediately as the experiments were started. THF performed better than SDS for CH4 separation from the CH4/N2/O2 gas mixture. In particular, the separation coefficients of CH4 and N2 were compared in two solutions. The gas mixture S.Fr. or CH4 recovery is increased from 1.056 to 1.259 while SF of N2 is decreased from 1.183 to 0.634 in THF solution. Jianzhong Zhao, Yangsheng Zhao, and Weiguo Liang Copyright © 2016 Jianzhong Zhao et al. All rights reserved. DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability Sun, 31 Jan 2016 12:23:16 +0000 http://www.hindawi.com/journals/jchem/2016/8727130/ This paper describes experimentally verifiable computational chemistry results of the environmentally benign caffeic acid (CA) antioxidant. Computations at density functional level (DFT) and its time dependent (TD) extension are carried out to explain results obtained experimentally in our laboratories. Emphases are on acidity constants, photodegradation, fluorescence quenching by metal ligation, and UV-Vis absorption characteristics of CA. Additionally, quantitative structure activity indices and composite maps that visualizing nucleophilicity, electrophilicity, and potential energy surface (PES map) are computed and discussed. M. S. A. Abdel-Mottaleb Copyright © 2016 M. S. A. Abdel-Mottaleb. All rights reserved. Solvent Extraction of Thorium Using 5,11,17,23-Tetra[(2-ethyl acetoethoxyphenyl)(azo)phenyl]calix[4]arene Thu, 28 Jan 2016 09:26:48 +0000 http://www.hindawi.com/journals/jchem/2016/5078462/ A rapid, sensitive, and selective method for determination of thorium based on the complex with ortho-ester tetra-azophenylcalixarene (TEAC) was described. In the presence of pH of 4–6, TEAC-Th(IV) complex is extracted from an acidic aqueous solution into chloroform layer. The absorbance intensity of complex was measured by UV-Vis spectrometer at 525 nm and the molar absorptivity was found to be 2.4 × 104. Beer’s law was obeyed in the range of 1.0 to 25 × 10−5 M thorium(IV). The effects of pH, TEAC concentration, and shaking time were also studied. The tolerance limits for several metal ions were calculated. The proposed method was applied to the determination of thorium in synthetic solution and in the monazite sand samples with good results. Quang Hieu Tran, Van Tan Le, and Van Cuong Nguyen Copyright © 2016 Quang Hieu Tran et al. All rights reserved. Determination of Partition Coefficients of Selected Model Migrants between Polyethylene and Polypropylene and Nanocomposite Polypropylene Thu, 28 Jan 2016 09:11:16 +0000 http://www.hindawi.com/journals/jchem/2016/3952631/ Studies on nanoparticles have focused the attention of the researchers because they can produce nanocomposites that exhibit unexpected hybrid properties. Polymeric materials are commonly used in food packaging, but from the standpoint of food safety, one of the main concerns on the use of these materials is the potential migration of low molecular substances from the packaging into the food. The key parameters of this phenomenon are the diffusion and partition coefficients. Studies on migration from food packaging with nanomaterials are very scarce. This study is focused on the determination of partition coefficients of different model migrants between the low-density polyethylene (LDPE) and polypropylene (PP) and between LDPE and nanocomposite polypropylene (naPP). The results show that the incorporation of nanoparticles in polypropylene increases the mass transport of model migrants from LDPE to naPP. This quantity of migrants absorbed into PP and naPP depends partially on the nature of the polymer and slightly on the chemical features of the migrant. Relation () between partition coefficient and partition coefficient at 60°C and 80°C shows that only BHT at 60°C has a less than 1. On the other hand, bisphenol A has the highest with approximately 50 times more. Pablo Otero-Pazos, David A. Pereira de Abreu, Raquel Sendon, Ana Rodriguez Bernaldo de Quiros, Inmaculada Angulo, Jose M. Cruz, and Perfecto Paseiro-Losada Copyright © 2016 Pablo Otero-Pazos et al. All rights reserved. Characterization of Glasses in One Type of Alumina Rich Fly Ash by Chemical Digestion Methods: Implications for Alumina Extraction Thu, 28 Jan 2016 08:50:41 +0000 http://www.hindawi.com/journals/jchem/2016/8695890/ In recent years, one type of alumina rich fly ash (ARFA) with about 50 wt% of alumina has been extensively investigated for alumina extraction in China. Due to the silica in ARFA, alumina extraction would have to generate a huge amount of solid waste. There is a growing interest in the glasses in ARFA, because they are composed mainly of silica and could be removed prior to alumina extraction. In this work, the glasses in ARFA have been investigated by chemical methods, that is, acid and base digestions. The chemical compositions have been measured by XRF for ARFA from the digestion processes. The K2O standard, XRD, and FTIR spectroscopies were successfully used to define the digestions processes, and size analysis and SEM-EDX provided rich information on particle transformations. As a result, acid and base digestion methods were found to produce very similar results for the glasses in ARFA. The K2O standard was attributed to the formation of glasses by illites, and TiO2 and Fe2O3 were proposed to originate from ilmenite in alumina rich coals (ARC). Some implications of the results were also discussed for the alumina extraction from ARFA. Lijun Zhao, Hanshuang Xiao, Baodong Wang, and Qi Sun Copyright © 2016 Lijun Zhao et al. All rights reserved. Novel Mesoporous Silica Materials with Hierarchically Ordered Nanochannel: Synthesis with the Assistance of Straight-Chain Alkanes and Application Tue, 26 Jan 2016 13:58:24 +0000 http://www.hindawi.com/journals/jchem/2016/5146573/ The straight-chain alkane-assisted synthesis of hierarchical mesoporous silica materials (MSM) results in variable mesostructures and morphologies due to remarkably different self-assembly routes of template agent from those without the assistance of straight-chain alkanes. The textural properties, particularly pore size, channel structure, morphology, and hierarchical structure of those MSM make them demonstrate peculiar effects in the immobilization of homogeneous catalysts. Haidong Zhang and Xiaohong Li Copyright © 2016 Haidong Zhang and Xiaohong Li. All rights reserved. Preparation of Magnetic Nanoparticles via a Chemically Induced Transition: Presence/Absence of Magnetic Transition on the Treatment Solution Used Tue, 26 Jan 2016 13:28:32 +0000 http://www.hindawi.com/journals/jchem/2016/7604748/ The dependence of magnetic transition on the treatment solution used in the preparation of magnetic nanoparticles was investigated using as-prepared products from paramagnetic FeOOH/Mg(OH)2 via a chemically induced transition. Treatment using FeCl3 and CuCl solutions led to a product that showed no magnetic transition, whereas the product after treatment with FeSO4 or FeCl2 solutions showed ferromagnetism. Experiments revealed that the magnetism was caused by the ferrimagnetic γ-Fe2O3 phase in the nanoparticles, which had a coating of ferric compound. This observation suggests that Fe2+ in the treatment solution underwent oxidation to Fe3+, thereby inducing the magnetic transition. The magnetic nanoparticles prepared via treatment with an FeSO4 solution contained a larger amount of the nonmagnetic phase. This resulted in weaker magnetization even though these nanoparticles were larger than those prepared by treatment with an FeCl2 solution. The magnetic transition of the precursor (FeOOH/Mg(OH)2) was dependent upon treatment solutions and was essentially induced by the oxidation of Fe2+ and simultaneous dehydration of FeOOH phase. The transition was independent of the acid radical ions in the treatment solution, but the coating on the magnetic crystallites varied with changes in the acid radical ion. Yanshuang Chen, Qin Chen, Hong Mao, Yueqiang Lin, and Jian Li Copyright © 2016 Yanshuang Chen et al. All rights reserved. Antiproliferative Activity Evaluation of a Series of N-1,3-Benzothiazol-2-ylbenzamides as Novel Apoptosis Inducers Thu, 21 Jan 2016 09:09:02 +0000 http://www.hindawi.com/journals/jchem/2016/4267564/ A series of N-1,3-benzothiazol-2-ylbenzamide derivatives were studied for their antiproliferative activity on human liver hepatocellular carcinoma (HepG2) and human breast cancer (MCF-7) cell lines. Most of them were found to show a prominent inhibitory effect on cell growth. Among the most active compounds, 1k emerged for its proapoptotic effect that is particularly evident towards MCF-7 cancer cell lines. Filomena Corbo, Alessia Carocci, Domenico Armenise, Nicolino De Laurentis, Antonio Laghezza, Fulvio Loiodice, Patrizia Ancona, Marilena Muraglia, Vincenzo Pagliarulo, Carlo Franchini, and Alessia Catalano Copyright © 2016 Filomena Corbo et al. All rights reserved. Pepsin Digested Oat Bran Proteins: Separation, Antioxidant Activity, and Identification of New Peptides Thu, 21 Jan 2016 09:03:32 +0000 http://www.hindawi.com/journals/jchem/2016/8216378/ The aim of this study was to determine pepsin hydrolysis conditions to produce digested oat bran proteins with higher radical scavenging activities and separate and identify peptides. Isolated proteins were then digested with different concentrations of pepsin and incubation times. Hydrolysates produced with 1 : 30 enzyme substrate (E/S) ratio and 2 h possessed the highest peroxyl radical scavenging activity, 608 ± 17 µM TE/g (compared to 456–474 µM TE/g for other digests), and was therefore subsequently fractionated into eight fractions (F1–F8) by high performance liquid chromatography (HPLC). F1 and F2 had little activity because of their low protein contents. Activities of F3–F8 were 447–874 µM TE/g, 20–36%, and 10–14% in the peroxyl, superoxide anion, and hydroxyl radical tests, respectively. Liquid chromatography-tandem mass spectrometry (LC-MS/MS) was used to identify a total of fifty peptides that may have contributed to the activity of F3, a fraction that better scavenged radicals. Ariane Vanvi and Apollinaire Tsopmo Copyright © 2016 Ariane Vanvi and Apollinaire Tsopmo. All rights reserved. Ultrasound-Assisted Extraction of Total Flavonoids from Corn Silk and Their Antioxidant Activity Thu, 21 Jan 2016 08:38:29 +0000 http://www.hindawi.com/journals/jchem/2016/8768130/ Object. Ultrasound-assisted extraction of total flavonoids from corn silk and their antioxidant activities were studied. Methods. Response surface methodology was adopted to optimize the extraction conditions and antioxidant activities of the extracted total flavonoids were detected through ferric reducing antioxidant power (FRAP) assay. Results. Through a three-level, three-variable Box-Behnken design of response surface methodology (RSM) adopting yield as response, the optimal conditions were determined as follows: ultrasonic power 500 W, extraction time 20 min, material solvent ratio 1 : 20, and ethanol concentration 30%. Under the optimum conditions, the extraction yield of total flavonoids was 1.13%. FRAP value of total flavonoids extracted from corn silk was 467.59 μmol/L. Conclusion. The total flavonoids of corn silk could be developed as food natural antioxidant reagents. Ling-Li Zheng, Guan Wen, Min-Yong Yuan, and Feng Gao Copyright © 2016 Ling-Li Zheng et al. All rights reserved. Effect of Mo-Doped Mesoporous Al-SSP Catalysts for the Catalytic Dehydration of Ethanol to Ethylene Thu, 21 Jan 2016 07:11:00 +0000 http://www.hindawi.com/journals/jchem/2016/9672408/ The catalytic dehydration of ethanol to ethylene over the mesoporous Al-SSP and Mo-doped Al-SSP catalysts was investigated. The Al-SSP catalyst was first synthesized by the modified sol-gel method and then doped with Mo by impregnation to obtain 1% Mo/Al-SSP and 5% Mo/Al-SSP catalysts (1 and 5 wt% of Mo). The final catalysts were characterized using various techniques such as XRD, N2 physisorption, SEM/EDX, TEM, and NH3-TPD. The catalytic activity for all catalysts in gas-phase ethanol dehydration reaction was determined at temperature range of 200°C to 400°C. It was found that the most crucial factor influencing the catalytic activities appears to be the acidity. The acid property of catalysts depended on the amount of Mo loading. Increased Mo loading in Al-SSP resulted in increased weak acid sites, which enhanced the catalytic activity. Besides acidity, the high concentration of Al at surface of catalyst is also essential to obtain high activity. Based on the results, the most suitable catalyst in this study is 1% Mo/Al-SSP catalyst, which can produce ethylene yield of ca. 90% at 300°C with slight amounts of diethyl ether (DEE) and acetaldehyde. Titinan Chanchuey, Chaowat Autthanit, and Bunjerd Jongsomjit Copyright © 2016 Titinan Chanchuey et al. All rights reserved. Modeling Lipase-Catalyzed Biodiesel Production in [BMIM][PF6] Tue, 19 Jan 2016 12:42:02 +0000 http://www.hindawi.com/journals/jchem/2016/9761706/ Lipase-catalyzed biodiesel production models in room temperature ionic liquids (RTILs) reaction medium available in the literature are valid especially for mixing intensity. In this paper, a preliminary model is established in order to try to describe the lipase-catalyzed biodiesel production process in RTILs in a stirring type bioreactor. Mixing intensity and time delay were inspected for the reaction model in [BMIM][PF6] medium. As a result, this model is a good explanation for these actual reaction conditions in RTILs. The model prediction curves well describe the experimental data indicating this bioenzymatic reaction model is effective and reliable in certain conditions. JianJun Yang and MingYan Yang Copyright © 2016 JianJun Yang and MingYan Yang. All rights reserved. An Unprecedented Straightforward Synthesis of Chiral Pyrrolo[3,4-b]quinolone and Pyrrolo[3,2-b]quinolone Backbones Starting from trans-4-Hydroxy-L-proline Mon, 18 Jan 2016 16:27:45 +0000 http://www.hindawi.com/journals/jchem/2016/1504682/ The straightforward synthesis of pyrrolo[3,4-b]quinolone and pyrrolo[3,2-b]quinolone backbones, which can be found in molecules exhibiting anticancer activities, is presented. The key step of the process is an efficient and unprecedented Friedländer condensation between an oxoproline carbamate, obtained in 3 steps and good yield starting from commercially available and relatively cheap trans-4-hydroxy-L-proline, and various 2-amino-substituted carbonyl derivatives. It was demonstrated that the formation of the two possible regioisomers was fully triggered by both the R substituent onto the 2-amino-substituted carbonyl compounds and the ester function onto the oxoproline carbamate. Thus, in some cases, a complete regiocontrol for the Friedländer reaction could be attained. Sébastien Comesse and Adam Daïch Copyright © 2016 Sébastien Comesse and Adam Daïch. All rights reserved. Synthesis of Gold Nanoparticles Capped with Quaterthiophene for Transistor and Resistor Memory Devices Mon, 18 Jan 2016 07:18:15 +0000 http://www.hindawi.com/journals/jchem/2016/1247175/ Recently, the fabrication of nonvolatile memory devices based on gold nanoparticles has been intensively investigated. In this work, we report on the design and synthesis of new semiconducting quaterthiophene incorporating hexyl thiol group (4TT). Gold nanoparticles capped with 4TT (4TTG) were prepared in a two-phase liquid-liquid system. These nanoparticles have diameters in the range 2–6 nm and are well dispersed in the poly(3-hexylthiophene) (P3HT) host matrix. The intermolecular interaction between 4TT and P3HT could enhance the charge-transport between gold nanoparticles and P3HT. Transfer curve of transistor memory device made of 4TTG/P3HT hybrid film exhibited significant current hysteresis, probably arising from the energy level barrier at 4TTG/P3HT interface. Additionally, the polymer memory resistor structure with an active layer consisting of 4TTG and P3HT displayed a remarkable electrical bistable behavior. Mai Ha Hoang, Toan Thanh Dao, Nguyen Thi Thu Trang, Phuong Hoai Nam Nguyen, and Trinh Tung Ngo Copyright © 2016 Mai Ha Hoang et al. All rights reserved. The Adsorption of Cu Species onto Pyrite Surface and Its Effect on Pyrite Flotation Sun, 17 Jan 2016 16:28:45 +0000 http://www.hindawi.com/journals/jchem/2016/4627929/ The adsorption of Cu species onto pyrite surface and its effect on flotation were investigated by using microflotation tests, first-principle calculations, and XPS surface analysis. The results indicated that the flotation of pyrite appears to be activated with CuSO4 only at alkaline pH, while being depressed at acidic and neutral pH. The adsorption of copper ions on pyrite surface was pH-dependent, and the adsorption magnitude of copper ions at alkaline pH is higher than that at acidic and neutral pH due to a strong interaction between O atom in Cu(OH)2 and surface Fe atom except for the interaction between Cu atom and surface S atom. At acidic and neutral pH, there is only an interaction between Cu atom and surface S atom. The adsorption was relatively weak, and more copper ions in solution precipitated the collector and depressed the flotation of pyrite. XPS analysis confirmed that more copper ionic species (Cu(I) and Cu(II)) are adsorbed on the pyrite surface at alkaline pH than that at acidic and neutral pH. Bo Yang, Xiong Tong, Zhengbin Deng, and Xiangwen Lv Copyright © 2016 Bo Yang et al. All rights reserved. Theoretical Mechanism Study on the Reaction of FOO Radical with NO Sun, 17 Jan 2016 13:53:40 +0000 http://www.hindawi.com/journals/jchem/2016/5387853/ The mechanism for the reaction of radical FOO with NO was investigated theoretically. The electronic structure information for the singlet potential energy surfaces (PES) was obtained at the MP2/6-311+G(2df) level of theory, and the single-point energies were refined by the CCSD(T)/6-311+G(2df) level. The rate constants as well as the pressure and temperature dependence of various product channels for the reaction are predicted. The calculated results show that starting from the energy-rich intermediate (IM1), at room temperature 298 K and at 1 Torr, FNO is the exclusive product which is consistent with the experimental results. The present results will be useful to gain a deep insight into the reaction mechanism of FOO + NO reaction. ShunLi Ou Yang, NanNan Wu, JingYao Liu, and XiangGang Han Copyright © 2016 ShunLi Ou Yang et al. All rights reserved. Thin Film Electrodeposition of Ir(III) Cyclometallated Complexes Wed, 06 Jan 2016 09:39:32 +0000 http://www.hindawi.com/journals/jchem/2016/2856973/ Novel electropolymerizable Ir(III) cyclometallated complexes have been synthesized and characterized. In these complexes the cyclometallated ligands are either 2-phenylpyridine H(PhPy) or benzothiazole-triphenylamine H(BzTh-tpa), while the Ir(III) coordination sphere is completed by a Schiff base substituted with a triphenylamine fragment. A complete electrochemical study has been conducted on all complexes, in order to verify the feasibility of electropolymerization and to elucidate the role of the specific position of the triphenylamine moiety in the molecular structure. Homogeneous thin films of Ir(III) metallopolymers have been successfully obtained through electropolymerization process. Andreea Ionescu, Iolinda Aiello, Alessandra Crispini, and Nicolas Godbert Copyright © 2016 Andreea Ionescu et al. All rights reserved. Simultaneously Recovering High-Purity Chromium and Removing Organic Pollutants from Tannery Effluent Wed, 06 Jan 2016 08:29:13 +0000 http://www.hindawi.com/journals/jchem/2016/8298090/ Chromium pollution is a serious issue because of carcinogenic toxicities of the pollutants and low recovery rate of chromium because of the presence of organic, such as protein and fat. In this work, high recovery rate and high purity of the chromium ion were successfully prepared by the way of acid enzyme, flocculant, and Fenton oxidation. The experiments were characterized by TG, TOC, UV-VIS, and SEM. In the work, the tannery waste chrome liquor was used as experimental material. The results showed that the percentage of reduction of TOC in the tannery waste chrome liquor by method of Fenton oxidation, acid enzyme, and the flocculant was 71.15%, 65.26%, and 22.05%, respectively. Therefore, the organism content of chrome tanning waste liquid was greatly reduced through the pretreatment. And the application experiment showed that the properties and grain surface and fibers of the tanned leather with commercial chromium powder and chrome tanning agent prepared from the chromium waste liquid treated with Fenton are nearly the same. Jie Zong, Yan-Chun Li, and Kang Hu Copyright © 2016 Jie Zong et al. All rights reserved. Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational Methods Tue, 05 Jan 2016 14:13:20 +0000 http://www.hindawi.com/journals/jchem/2016/3672062/ We report some experimental bond distances and computational models of six ruthenium bonds obtained from DFT to higher computational methods like MP2 and CCSD. The bonds distances, geometrical RMSD, and the thermodynamic properties of the models from different computational methods are similar. It is observed that optimization of molecules of many light atoms with different functional methods results in significant geometrical variation in the values and order of the computed properties. The values of the hyperpolarizabilities, HOMO, LUMO, and isotropic and anisotropic shielding are found to depend greatly on the type of the functional used and the geometrical variation rather than on the nature of basis set used. However, all the methods rated modelled Ru-S, Ru-Cl, and Ru-O bonds as having the highest hyperpolarizabilities values. The infrared spectra data obtained from the different computational methods are significantly different from each other except for MP2 and CCSD which are found to be very similar. Adebayo A. Adeniyi and Peter A. Ajibade Copyright © 2016 Adebayo A. Adeniyi and Peter A. Ajibade. All rights reserved. New Method for Removal of Organic Dyes Using Supported Iron Oxide as a Catalyst Tue, 05 Jan 2016 07:45:53 +0000 http://www.hindawi.com/journals/jchem/2016/1873175/ In this study, we perform a catalytic decomposition of organic dye over Fe2O3-CeO2-TiO2-γ-Al2O3 catalyst in the presence of molecular oxygen and chlorate ions. The results showed that organic dye acts as a sensitizer during this process. The mechanism of the allover process is hypothesized. Several techniques were employed for the characterization of the catalyst, including XRD, SEM, EDAX, and thermal analysis and catalytic activity. The analysis showed that iron is the main active centers, and we have two types of active centers in this process: surface iron and dissolved iron in titanium dioxide. The dissolved iron was found to be the most active center; however, after Fe/Ti = 2.76, a synergism was observed to be occurring between the two active centers. Samia A. Kosa, Naha M. Al-sebaii, Islam H. Abd El Maksod, and Eman Z. Hegazy Copyright © 2016 Samia A. Kosa et al. All rights reserved. Protonation and Solvation Thermodynamics of Some Naphthol Derivatives in KCl Aqueous Solution of Different Ionic Strengths Mon, 04 Jan 2016 13:05:42 +0000 http://www.hindawi.com/journals/jchem/2016/7234320/ The acid-base properties of naphthalen-1-ol (L1), naphthalene-1,5-diol (L2), and 4-amino-3-hydroxynaphthalene-1-sulphonic acid (L3) were characterized from pH-metric measurements in pure water and in different concentrations (0–4 mol kg−1) of aqueous KCl solutions at the temperature range of = (293.15 to 213.15) K at 5 K intervals. The results reveal that naphthalen-1-ol and naphthalene-1,5-diol molecules have two ionisable protons (of the hydroxyl groups) while 4-amino-3-hydroxynaphthalene-1-sulphonic acid has three ionisable protons (hydrogen ion of the hydroxyl group, SO3H, and ). Modeling of the data was done by applying Debye-Hückel model. The protonation and the solvation processes of all studied ligands are spontaneous and endothermic processes. Also the solubilities of naphthalen-1-ol, naphthalene-1,5-diol, and 4-amino-3-hydroxynaphthalene-1-sulphonic acid were determined. The data were analyzed using Setschenow equation and the values of Setschenow coefficients () were determined. From the solubility data, the activity coefficients were obtained. The values of the total solubilities () for naphthalen-1-ol and naphthalene-1,5-diol were found equal to the values of their neutral species (). On the other hand, the total solubility for 4-amino-3-hydroxynaphthalene-1-sulphonic acid is different from that of its neutral species. The results also indicate solubility decrease in pure water from L1-L2-L3. Farid I. El-Dossoki Copyright © 2016 Farid I. El-Dossoki. All rights reserved. A Comparison Study of Mechanism: Cu2+ Adsorption on Different Adsorbents and Their Surface-Modified Adsorbents Sun, 03 Jan 2016 13:54:22 +0000 http://www.hindawi.com/journals/jchem/2016/7936258/ The isothermal adsorption kinetics of Cu2+ onto Carbon Black (CB) and Oxidized Carbon Black (OCB) were studied under different solution conditions and compared with bentonite and organic bentonite with the hexadecyltrimethylammonium bromide (HDTMA). The adsorption capacities followed the order of OCB > CB > organic bentonite > bentonite, which was consistent with the orders of their surface roughness and specific surface area. The Fourier transmission infrared (FT-IR) spectroscopy, scanning electron microscopy (SEM), and transmission electron microscope (TEM) were used to explore the adsorption mechanism at molecular level. The adsorption process onto CB was physical adsorption. However, with the increase of oxygen-containing functional groups (C=O, C-O, and CNO), the chelation adsorption onto OCB became gradually dominant except physical adsorption. The ion exchange adsorption was the major adsorption mechanism of bentonite. The compounds were introduced into clay interlayer by complexing reaction with Cu2+, which improved the adsorption capacity of organic bentonite. The results present a significant implication for the environmental fate assessment of heavy metal pollution. Yaqin Yu, Xinrui Li, and Jiemin Cheng Copyright © 2016 Yaqin Yu et al. All rights reserved. Electrocatalytic Study of Carbon Dioxide Reduction By Co(TPP)Cl Complex Sun, 03 Jan 2016 11:26:48 +0000 http://www.hindawi.com/journals/jchem/2016/1501728/ Carbon dioxide (CO2) is notorious for being a greenhouse gas and is the most important cause of global warming. However, it can be converted into useful products as it is a source of carbon. Reduction of CO2 is therefore an attractive research topic for many chemists. Different methods of electrocatalytic reduction of CO2 have been reported previously. Since CO2 is very stable, the direct electroreduction of CO2 into CO requires high potential at −2.2 V versus Ag/AgCl. In this work, CO2 reduction was carried out by the photoelectrocatalysis of CO2 in the presence of cobalt(III)tetraphenylporphyrin [Co(TPP)Cl] at −1.85 V with a current efficiency of 71%. At illuminated p-type silicon photocathode, the reduction of CO2 into CO was performed at a potential of 300 mV which is positive. However, at the same conditions, potential of −1.55 V with a current efficiency of ca 65% is required for the carbon electrode. Khalaf Alenezi Copyright © 2016 Khalaf Alenezi. All rights reserved. Preparation of Flower-Like Cu-WO3 Nanostructures and Their Acetone Gas Sensing Performance Thu, 31 Dec 2015 08:43:59 +0000 http://www.hindawi.com/journals/jchem/2015/382087/ Urchin-like Cu-W18O49 and flower-like Cu-WO3 structures were successfully synthesized using a hydrothermal process followed by calcination. The synthesized products were characterized using XRD, SEM, and TEM. The results revealed that the as-prepared urchin-like and flower-like samples with monoclinic structures, which were approximately 1 μm and 1-2 μm, respectively, possessed microflower architecture assembled by the nanosheet. In addition, the gas sensing properties of monoclinic-structured Cu-WO3 to acetone were measured using a static state gas sensing test system. The sensor based on the flower-like Cu-WO3 nanostructures, which were calcined at 600°C, exhibited high sensitivity toward 10 ppm acetone at an optimum temperature of 110°C, and the maximum sensitivity reached 40, which was approximately four times higher than that of urchin-like WO3 that was annealed at 300°C. The sensitivity was improved by increasing the acetone concentration. The detection limit was as low as 1 ppm. Using linear fit, the sensor was determined to be sufficiently sensitive to detect acetone in a detection range of 1 to 10 ppm even in the presence of interfering gases, which suggests that this type of sensor has excellent selectivity and has the potential for use in acetone gas sensors in the future. Hao Zhou, Dong-Yao Xu, Hai-Qing Zuo, Wei Liu, and Shuang Lin Copyright © 2015 Hao Zhou et al. All rights reserved. Mimicking Peroxidase Activity by a Manganese(II) Complex Involving a New Asymmetric Tetradentate Ligand Containing Both Amino and Imino Groups Wed, 30 Dec 2015 13:24:09 +0000 http://www.hindawi.com/journals/jchem/2015/963152/ The asymmetric ligand (E)-4-bromo-2-(((2-((5-bromo-2-hydroxybenzyl)(methyl)amino)ethyl)imino)methyl)phenol has been prepared by a novel seven-step route. All organic compounds isolated in each step have been characterised by elemental analysis, infrared and 1H NMR spectroscopy, and mass spectrometry. Interaction of this ligand with manganese has been investigated employing an electrochemical method. This method leads to the formation of a neutral manganese(II) complex 7 in high yield and purity. The complex has been thoroughly characterised by elemental analysis, infrared spectroscopy, mass spectrometry, magnetic susceptibility measurements, and cyclic voltammetry. Complex 7 behaves as peroxidase mimic in the presence of the water-soluble trap ABTS, probably due to its ease to coordinate the substrate molecule. Yolanda Pérez-Otero, M. Isabel Fernández-García, Esther Gómez-Fórneas, Gustavo González-Riopedre, and Marcelino Maneiro Copyright © 2015 Yolanda Pérez-Otero et al. All rights reserved.