Journal of Applied Chemical Research
Volume:9 Issue: 4, Autumn 2015

Density Functional Theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of Benzyne-Based Chromophores at B3LYP/6-31G(d,p) level. The effects on the hyperpolarizabilities of various donor and acceptor substituent (H, F, Cl, Br, Me, NH2, OH, NH3 , COOH, CHO, CN, NO, NO2) were studied. The results revealed a significant influence of the substituent on the first hyperpolarizability of this compound.

In this work, an innovative method is described for the preconcentration of phosphate ions using ethylenediamine functionalized mesopor (MCM-41). Functionalized MCM-41 was synthesized and the presence of organic groups in the silica framework was demonstrated by FTIR spectrum. The amount of organic groups immobilized on silica surface was determined by elemental analysis and TGA. The functionalized product showed the BET surface area 804 m2g-1, BJH pore diameter 3.28 nm and pore volume 0.27 cm3g-1, based on adsorptiondesorption of N2 at 77 K. The phosphate ions were identified by ion chromatography (IC). The enrichment factor of the proposed method was 100 and detection limit was found to be 0.3 μg L-1. The time of extraction, pH, the optimum amount of the sorbent and amount of sodium hydroxide solution for stripping were investigated. The maximum capacity the adsorbent was found to be 12.0 (±1.4) μg phosphate/mg diamine-grafted MCM-41. The method was applied successfully for the determination of trace amounts of phosphate ions in water samples.

Reaction of thionyl chloride with 7-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4- oxoquinoline-3-carboxylic acid 1 gave acid chloride 2. Compound 2 was reacted with glycine and D-glutamic acid to afford 2-(7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4- dihydroquinoline-3-carbonyl) aminopantandioicacid 3a and 2-(7-chloro-1-cyclopropyl-6- fluoro -4- oxo-1,4-dihydroquinoline-3-carbonyl)aminoaceticacid 3b. These compounds were changed to chloromethyl ketone derivatives 5a-b from diazomethane and then HCl (g) in dry diethyl ether.

A novel, convenient and efficient approach to synthesis of pyrrole derivatives via the reaction of primary amines, alkyl propiolates and oxalyl chloride is described . The method offers several advantages including high yields of products and performing reaction in water as the solvent.

A set of density functional theory (DFT) calculations were performed on 2-carboxamide 1,4- di-N-oxide quinoxaline (2CdNOQ) derivatives. The optimized structure of these compounds in three forms was obtained. Some electronic parameters including dipole moment (μ), ionization potential (I), electron affinity (A), LUMO energy (εLUMO), HOMO energy (εHOMO), electronegativity (χ), hardness (η), electrophilicity (ω), and differences between HOMO and LUMO energies (εLUMO–εHOMO), for the most stable conformer, were calculated. Quantitative structure–activity relationship (QSAR) models of the biological activity (IC50) of these compounds were established using the calculated quantum mechanical descriptors. Also, the first, second, total, and mean N-O bond dissociation enthalpies were also obtained theoretically and were correlated to reported experimental inhibition.

In this research, the chemical recycling of terephthalic acid from PET waste by using nano Fe3O4@Py-APTS as solid support was reported. The performance of organically modified nano magnetic was examined in detail and the results were compared with unsupported reactions as the model. By using the solid support, the required time for complete glycolysis, consumption of solvent and catalyst, decreased up 95 %, 37.5 % and 30 % respectively. Results showed that nano Fe3O4@Py-APTS delivered good performance as the reagent as well as the solid support in depolymerizing of PET to the terephthalic acid.

The effects of varying the silica source on synthesis of NaX zeolite crystals via conventional hydrothermal method have been investigated. Five different silica sources were selected while other parameters like Al source, reaction and aging time, SiO2/Al2O3 molar ratio and temperature were same. The prepared products were characterized by XRD technique. The results showed that different crystallites, different conversion rates and different amounts of impurity phase in the synthesized NaX zeolite. For more evidence the best obtained powder of NaX zeolite nanoparticles was checked by FTIR, SEM, TGA, and BET analysis. The corresponding sample had a good agreement with standard IR peaks, octahedral nanocrystals of zeolite X, thermal stability up to 800°C, surface area 751.88 m2/g and total pore Volume 0.3599 cm3/g respectively. Therefore, it can be concluded that the use of different silica sources significantly influence the synthesized products.

Trichloroacetic Acid (TCA) was used as an efficient catalyst for the synthesis of highly functionalized piperidines via a one-pot five-component reaction of aromatic amines, aromatic aldehydes and β-keto esters in MeOH at room temperature. The remarkable advantages offered by this method are good yields, simple procedure, short reaction times, no need to column chromatography and an easy work-up.

A novel method for oxazine derivatives formation is established using the reaction of ammonium thiocyanate and acid chlorides with 1-naphthol in the presence of Nanoparticle of ZnO to afford [1,3]oxazine-4-thione derivatives under solvent-free conditions at room temperature in excellent yields.

Miniemulsion polymerization is one of heterogeneous polymerization method that can be effectively used to synthesis of various novel organic-inorganic nanocomposite particles. This method can provide opportunity of good incorporation between the polymer and inorganic phases in the formed submicrometer-sized particles. In this article, we report preparation polystyrene/silica nanocomposite particles via miniemulsion polymerization of styrene (St). Synthesis of the nanocomposite particles were performed using γ methacryloxyprop yltrimethoxysilane (MPS) which perform compatibility of silica and the polymer phase by covalent interactions. Morphology, particle size, spectroscopic characteristics and thermal properties of resulted nanocomposite particles were studied. TEM study showed a raspberry like morphology for the nanocomposite particles. FT-IR spectroscopy confirmed the presence of polystyrene and silica with MPS compatibilizer in the structure of the nanocomposite. Thermogravimetric analysis and Differential scanning calorimetry studies showed that the incorporation of silica in polymer matrix results variation in thermal stability and glass transition temperature of nanocomposite particles relative to that of the polymer without silica in it.

Molybdenum oxide (α-MoO ) thin films were prepared on quartz and silicon substrates by thermal oxidation of Mo thin films deposited using DC magnetron sputtering method. The influence of thermal oxidation times ranging from 60-240 min on the structural and morphological properties of the preparedfilms was investigated using X-ray diffraction, Atomic force microscopy and Fourier transform infrared spectroscopy. The XRDresults revealed that the as-deposited film was amorphous while those formed at thermal oxidation times between 60-180 min exhibited polycrystalline orthorhombic molybdenum oxides. The presence of (0k0) reflections in XRD patterns indicated the layered structure of α MoO .Also the surface morphology of the films isdependent on the thermal oxidation times. The FTIR spectrumconfirmed the formation of MoO3 and the peak at 992.53 cm-1implythelayered structure of α-MoO .

In this project, a three-component functionalization of carboxylated shortend multi-walled carbon nanotubes (MWNT-COOH) by Histidine derivative via amidation method have been investigated. The functionalized MWNTs were characterized by Fourier Transform Infrared spectroscopy (FT-IR), Raman spectroscopy, elemental analysis and scanning electron microscopy (SEM).