Abstract:In this investigation, density functional theory calculations were used to compare the CO substitutions reaction of the Cp (Cp=C5H5) and indenyl(Indenyl=C7H9) ligands in the complexes (ƞ5-C5H5) Fe (CO)2(ƞ1-C5H5) (I), (ƞ5-C5H5) Fe (CO)2(ƞ1-indenyl) (II), (ƞ5-indenyl) Fe (CO)2(ƞ3-indenyl) (III).The reaction dissociation of carbonyl ligands leads to the formation of sandwich complexes Fe(η5-C5H5)2, Fe (η5-C5H5) (η5-indenyl) and Fe (η5-indenyl)2. The activation energy barrier of CO substitutions reaction was calculated for complexes I, II and III. Our calculations show that he activation energy barrier in the first and second CO substitution reactions in complexes II and III is higher than in complex I which indicate that the pair of π - bonded electron in the ƞ3-indenyl ligand has less Nucleophilic properties than the ƞ3- cyclopentadienyl ligand. In addition, calculations show that the monocarbonyl complexes are stable in the exo form and the CO substitution by endo ƞ3-indenyl form never happens.Keywords: Density functional theory, activation energy barrier, substitution CO, cyclopentadienyl ligand, indenyl ligand, monocarbonyl intermediate

In this paper, at first we mention to some results related to PI and vertex Co-PI indices and then we introduce the edge versions of Co-PI indices. Then, we obtain some properties about these new indices.

The time of flight mass spectrometry is an efficient technique for the identification and characterization of chemical materials. In this method, the ions produced by the interaction of laser radiation with the sample, are accelerated in the ionization region and after obtaining enough kinetic energy are separated from each other in the absence of an electrical field based on their mass to charge ratio in a flight tube and then, reach to the detector at different times. In this work, the time of flight mass spectra of several inorganic complexes such as [Co(H2O)6](NO3)2, [Co(H2O)7]SO4, [Co(NH3)5Cl]Cl2, [Co(NH3)4CO3]NO3, [Fe(H2O)6]SO4 and [Fe(H2O)7](NO3)3 were recorded using the desorption-ionization (LDI) of sample on the aluminum plate. The laser light with a wavelength of 1064 nm (infrared region) was used for the LDI. Comparison of the recorded mass spectra of Co complexes with H2O ligands with those of Co complexes with NH3 ligands showed that the metal-oxygen bond is stronger than the metal-nitrogen bond because the different ionic species containing the metal-oxygen bonds are seen in the mass spectra of complexes containing H2O as a ligand. The absence of the peak related to the intact complex in the recorded mass spectra showed that these complexes have not stability against the laser radiation. Also, the effect of different counterions on the mass spectra of complexes with the same metal and ligands was investigated and it was found that the mass spectra are independent of the kind of counterion.

In this work, the electrocatalytic performance of nitrogen-doped graphene (NG)-based catalyst for Oxygen Reduction Reaction (ORR) has been compared with its counterpart while supported on MultiWall Carbon NanoTubes (MWCNTs). Nanoflower-like NG with designed nitrogen types is directly synthesized using a low-temperature solvothermal process Fe and Co nanoparticles were precipitated on NG and for comparison on MWCNTs using a modified polyol method. The morphology of the NG is studied using scanning electron microscopy, transmission electron microscopy, and X-ray photoelectron spectroscopy. The synthesized electrocatalysts are characterized using transmission electron microscopy and energy-dispersive X-ray spectroscopy. The electrocatalytic properties of NG, Fe-Co/NG, and Fe-Co/MWNT catalysts are investigated for ORR in 0.1 M KOH. Cyclic voltammetry, linear sweep voltammetry, and electrochemical impedance spectroscopy are used to measure electrocatalytic activity. The Fe-Co/NG catalyst exhibited higher ORR activity than NG and Fe-Co/MWNT catalysts.

Nanowire is a cylindrical nano-structure with nanometer dimensions. In this research, the studied nanowire was made from the magnetic triple Ni-Fe-Co alloy. We utilized ordered porous anodic aluminum oxide as a template for the nanowire deposition. The nanowire arrays were electrodeposited in the cylindrical pores of the oxide layer by AC potential in a simple sulfate bath. Then the relation of shape and composition of the nanowires with their fabrication parameters was investigated. The results showed that the barrier layer modification had an essential role in the deposition process and a composition gradient was detected in a single nanowire.

in this study, Ni-Cu/Cu multilayers from a single sulfate/sulfamate bath using electrodeposition method from two solutions; ultrapure solution (without impurity of Co) and impure solution (with 0. 2% Co) in galvanostat/potentiostat (G/P) mode was prepared at optimized Cu deposition potential. Magnetoresistance (MR) measurements were performed at room temperature for the Ni-Cu/Cu multilayers as a function of (Cu) layer thickness for both ultrapure and impure electrolytes. The magnetoresistance curves represent an anisotropic magnetoresistance (AMR) for multilayered samples prepared by ultrapure electrolyte and giant magnetoresistance (GMR) by impure electrolyte, so that the maximum GMR value was obtained for Ni-Cu/Cu multilayer with 3. 0nm/4. 2nm thickness. The X-ray diffraction pattern (XRD) was used for structural analysis of multilayer films. The XRD pattern confirmed the presence of satellite peaks, indicating the existence of a superlattice structure. The nominal thickness of the multilayers (Λ nominal) was compared with the thickness of the X-ray diffraction pattern (Λ XRD), which was significantly consistent. . The morphology of the samples was performed using scanning electron microscopy (SEM) which implies uniformity of deposition during the layering process. The results showed that with decreasing thickness of nonmagnetic layer (Cu) the coercivity decreased and saturation magnetization increased.

In this paper, CuMn2O4nanospinel was synthesized by sol-gel auto combustion method and characterized by X-ray diffraction (XRD), Fourier Transform Infra red (FTIR), BET specific surface area, scanning electron microscopy (SEM), Temperature-programmed reduction (TPR) and X-ray photoelectron spectroscopy (XPS). The catalytic performance of the nanospinel was evaluated in reduction of NO by CO and above 400 ° C the total of NO was converted. The correlation between physical-chemical properties and activity was investigated. The mechanism opf the reduction was determined at lower and higher temperatures. The XNO/XCO was around 2 at lower temperature, whereas it is around 1 at low temperatures. The results indicated that nano spinels could be promising and cheap catalysts for the process.

One of the most important QC tests of whole-cell pertussis vaccine (WCPV) is potency test. In this regard, mouse protection test (MPT) is the current potency method, which is associated with severe animal distress and large variability in results. The purpose of this study was to assess Pertussis Serological Potency Test (PSPT) as a serological alternative method to intracerebral challenge in MPT assay. In the current study, the potency of three experimental batches of WCPV (1, 2, and 3) and standard vaccine were compared using MPT and PSPT methods. In the MPT method, mice were immunized with tests and standard vaccines. After 2 weeks, they were intracerebrally challenged with Bordetella pertussis strain (18323). The potency was calculated via parallel line analysis based on the numbers of survivors 2 weeks after the challenge. Similar to MPT method, mice were immunized in the PSPT method and bled after 4 weeks. In the next step, sera were titrated by 18323-WCPELISA assay and potency values were estimated via parallel line analysis. Pearson correlation test was used to measure the strength of association between MPT and PSPT assay results. The potency values of the experimental laboratory batches 1, 2, and 3 in MPT assays were 11. 14, 5. 02, and 4. 24 Iu/ml, whereas the obtained results of PSPT assays were 10. 32, 4. 11, and 3. 06 Iu/ml, respectively. The correlation of MPT and PSPT results was 0. 807. The findings of the present study demonstrated a significant correlation between MPT and PSPT results. The implementation of PSPT was more advantageous, compared to MPT due to its ethical approaches and less variability in results. The PSPT is a promising alternative method for intracerebral challenge. However, additional validation is needed to support the establishment of this method.

In this research Co-Cu/Cu and Fe-Co-Cu/Cu multilayer were electrodeposited on sputtered gold on glass substrates. The kinetic roughening of samples was investigated by atomic force microscopy (AFM) images and the logarithmic scale plots of roughness as a function of scan lengths. The XRD patterns indicate the multilayer thin films follow their substrate textures. The EDX results show that in both Co-Cu/Cu and Fe-Co-Cu/Cu multilayers the Co content increases as the magnetic layer thickness increasing. The SEM images show that increasing the magnetic and nonmagnetic layers thicknesses leads to increase the grain size of multilayers. The Magnetic property studies of samples reveal that the coercivity decreases and the remanence increases by presenting of Fe in magnetic multilayers.