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Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.

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Publication Date
Sun May 05 2024
Journal Name
Review Of Clinical Pharmacology And Pharmacokinetics - International Edition
Cytotoxic effects of the Crassula ovata n-hexane fraction on human esophagus cancer KYSE-30 cells
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The current study shows the cytotoxicity effect of the Crassula ovata n-hexane extract on esophagus can¬cer. C. ovata is a perennial succulent plant belonging to the Crassulaceae family. In Africa, the leaves were used medicinally to cure epilepsy and diarrhoea by boiling them in milk. The hexane fraction, which is obtained through the maceration method, demonstrates the presence of many compounds that have an anticancer effect, which are ob¬tained by gas chromatography - mass spectroscopy. The phytosterol compound was isolated by a preparative thin layer chromato¬graph and was identified by liquid chromatography - mass spectroscopy. The hexane fraction was found to possess a strong anticancer effect against esophagus cancer. The

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Publication Date
Wed Jul 01 2015
Journal Name
Diyala Journal For Pure Sciences
Synthesis and Biological Studies of Co(II),Ni(II),Cu(II) and Zn(II)Complexes with New Compound N-[(2,3-dioxoindolin-1-yl)-Nmethylbenzamide].
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The N-[(2,3-dioxoindolin-1-yl)-N-methylbenzamide] was prepared by the reaction of acetanilide with isatin then in presence of added paraformaldehyde, the prepared ligand was identified by microelemental analysis, FT.IR and UV-Vis spectroscopic techniques. Treatment of the prepared ligand with the following selected metal ions (CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio, yielded a series of complexes of the general formula [M(L)2Cl2]. The prepared complexes were characterized using flame atomic absorption, (C.H.N) analysis, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by (Mohr method). From the obtained data the octahed

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Publication Date
Wed Jun 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
Evaluation of the reality of applying a number of Iraqi institutional accreditation standards/study in a number of Iraqi public and private universities
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     The study aims to find out the extent to which several Iraqi institutional accreditation standards (governance and administration, scientific research, curricula) are applied in two public universities (Baghdad and Middle Technical University) and two private universities (Uruk and Al-Mansour College) by diagnosing strengths and weaknesses and proposing a mechanism and procedures to help educational institution aims to reduce or eliminate the gap. The study stems from the extent of application of several Iraqi institutional accreditation standards represented as it was worked on through observation and field coexistence to reach scientific and practical facts. The method of case study and comparison betwe

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Publication Date
Wed Dec 21 2016
Journal Name
Baghdad Science Journal
Synthesis, Spectral and Dyeing Performance Studies of 4-(2-Aminmo-5-nitro-phenylazo)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one Complexes with Some Metal Ions
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The ligand 4-(2-aminmo-5-nitro-phenylazo)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one derived from 4-aminoantipyrine and 4-nitroaniline was synthesized. The synthesized ligand was characterized by 1HNMR, FT-IR, UV-Vis spectra and (C.H.N) analysis. Complexes of (YIII and LaIII ) with the ligand were prepared in aqueous ethanol with a 1:2 M:L ratio and at optimum pH. The prepared complexes were characterized by using flame atomic absorption, FT-IR, UV-Vis spectra,(C.H.N) analysis and conductivity measurement. The stoichiometry of complexes was studied by the mole ratio and job methods. A concentration range (1×10-4 - 3×10-4 M) obeyed Beer's law, the complex solutions show high values of molar absorption. On the basis of physicochemical

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Publication Date
Sun Dec 04 2016
Journal Name
Baghdad Science Journal
Synthesis, Spectral and Dyeing Performance Studies of 4-(2-Aminmo-5-nitro-phenylazo)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one Complexes with Some Metal Ions
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The ligand 4-(2-aminmo-5-nitro-phenylazo)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one derived from 4-aminoantipyrine and 4-nitroaniline was synthesized. The synthesized ligand was characterized by 1HNMR, FT-IR, UV-Vis spectra and (C.H.N) analysis. Complexes of (YIII and LaIII ) with the ligand were prepared in aqueous ethanol with a 1:2 M:L ratio and at optimum pH. The prepared complexes were characterized by using flame atomic absorption, FT-IR, UV-Vis spectra,(C.H.N) analysis and conductivity measurement. The stoichiometry of complexes was studied by the mole ratio and job methods. A concentration range (1×10-4 - 3×10-4 M) obeyed Beer's law, the complex solutions show high values of molar absorption. On the basis of physicochemical

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Publication Date
Fri Jan 01 2021
Journal Name
Biochem. Cell. Arch.
SYNTHESIS AND CHARACTERIZATION OF SOME NEW METALS COMPLEXES OF 2-(3-ACETYLTHIOUREIDO)-3-PHENYLPROPANOIC ACID (APA)
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ABSTRACT : A new ligand [ 2- (3-acetylthioureido)-3-phenylpropanoic acid (APA) is synthesized by reaction of acetyl isothiocyanate with phenylalanine (1:1). It is characterized by micro elemental analysis (C.H.N.S.), FT-IR, (UV-Vis) and 1H and 13CNMR spectra. Some metals ions complexes of this ligand were prepared and characterized by FT-IR, UV-Visible spectra, conductivity measurements, magnetic susceptibility and atomic absorption. From results obtained, the following formula [M(APA)2] where M2+ = Mn, Co, Ni, Cu, Zn, Cd and Hg, the proposed molecular structure for these complexes as tetrahedral geometry, except copper complex is has square planer geometry.

Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Preparation of some azo compounds by diazotization and coupling of 2- amino -5 – thiol -1,3,4- thiadizaole
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2- amino -5- thiol-1,3,4- thiadiazole (S1) was prepared by cyclic locking of thiosemicarbazide in the presence of anhydrous sodium carbonate and CS2. diazotization of (S1) compound gave diazonium salt (S2) that reacts with different activated aromatic compounds to get the following azo compounds ,2 [(4- aminophenyl) diazenyl ] 1,3,4- thiazdiazole-5- thiol (S3) ,2-[4-amino- 1-naphthyl diazenyl] -1,3,4 – thiazdiazole-5-thiol (S4) , 3-amino-4-[(5- mercapto -1,3,4- thiadiazole -2-yl) diazenyl ] phenol(S5) ,1-[(5-mercapto-1,3,4-thiadiazole-2-yl) diazenyl] -2-naphthol (S6) , 5-{[4-(dimethylamino) phenyl] diazenyl}-1,3,4-thiadiazole-2- thiol(S7) ,5-{[4-(diethylamino) phenyl] diazenyl}-1,3,4- thiadiazole-2- thiol(S8) ,2- amino-5-[(5-mercapto-1,3

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Publication Date
Sun Mar 13 2016
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
Isolation and Identification of food Probiotic Saccharomyces boulardii by using traditional methods, Vitek 2 system and molecular identification methods.: Isolation and Identification of food Probiotic Saccharomyces boulardii by using traditional methods, Vitek 2 system and molecular identification methods.
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This study was aimed to isolate and identify Saccharomyces boulardii from Mangosteen fruits (Garcinia mangostana L.) by traditional and molecular identification methods To get safe and healthy foods probiotics for use, The isolates and two commercial strains were subjected to cultural, morphological and biochemical tests, The colonies of the isolates were spherical, smooth, mucoidal, dull and white to cream colour on SD agar media .The shape of cells was globose to ovoid and sometimes with budding, in a single form or clustered like a beehive. The isolates and two commercial strains were unable to metabolized galactose and lactose , Results shows that all isolates were unable to utilize potassium nitrate and not grow in the presence of (

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Publication Date
Tue Sep 01 2020
Journal Name
Baghdad Science Journal
Oxidative Coupling Reaction for Micro Trace Analysis of Mebendazol Residual with p-bromoaniline in Presence of n- bromosuccinimide
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Rapid, reproducible and accurate method has been developed for the assay for of mebendazol (MBZ) residual assay. The method is based on alkaline hydrolysis of MBZ with sodium hydroxide then oxidation with N-bromosuccinimide (NBS) followed by coupling with 4-Bromoaniline (4-BA) to yield a highly colored product absorbed at maximum 434 nm. Regression analysis of linearity range was found (0.6-2.8) µg.ml-1.  The optimum conditions that affect the oxidation were studied. The developed method was found to be precise with mean value of relative standard deviation (1.153- 1.303) and accurate with relative error (-0.5940-1.7821) .The calculated molar absorptivity and sandal sensitivity values of (29825 L.mol-1.cm

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Publication Date
Tue Sep 01 2020
Journal Name
Baghdad Science Journal
Oxidative Coupling Reaction for Micro Trace Analysis of Mebendazol Residual with p-bromoaniline in Presence of n- bromosuccinimide
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Rapid, reproducible and accurate method has been developed for the assay for of mebendazol (MBZ) residual assay. The method is based on alkaline hydrolysis of MBZ with sodium hydroxide then oxidation with N-bromosuccinimide (NBS) followed by coupling with 4-Bromoaniline (4-BA) to yield a highly colored product absorbed at maximum 434 nm. Regression analysis of linearity range was found (0.6-2.8) µg.ml-1.  The optimum conditions that affect the oxidation were studied. The developed method was found to be precise with mean value of relative standard deviation (1.153- 1.303) and accurate with relative error (-0.5940-1.7821) .The calculated molar absorptivity and sandal sensitivity values of (29825 L.mol-1.cm-1), 0.0099 µg.cm-2 respe

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Scopus (4)
Crossref (2)
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