The Adsorption and Diffusion Manners of Hydrogen Atoms on Pt (100), Pt (110), and Pt (111) Surfaces

In this study, the interactions between H atoms and the (100), (110), and (111) surfaces of platinum have been investigated by using the London-Eyring-Polanyi-Sato (LEPS) potential function. The adsorption zones (sites) and LEPS energy values of these sites have been determined theoretically. In addition, the potential-energy surfaces for each Pt surface have been obtained in detail. Further, the adsorption sites on the surface, scattering from the surface, diffusion paths on the surface, and transition regions to the subsurface, have been determined and the differences have been examined in detail among the surfaces. From these results, it is found that an H atom has the lowest binding energy at the hollow sites on the Pt (100) and Pt (111) surfaces and that it has the lowest binding energy at the long-bridge sites on the Pt (110) surface. It has also been determined that the hollow sites on the three surfaces are the regions through which H atoms can penetrate into the subsurface. In addition, it has also been found that, for each of the three Pt surfaces, the diffusion of an H atom across the surface may follow a bridge-hollow-bridge pathway. These results are in agreement with previous experimental and theoretical results. Besides, the adsorption and diffusion manners of hydrogen atoms on each of the Pt surfaces have been analyzed deeply

Some molecular properties and reaction mechanism of synthesized isatin thiosemicarbazone and its zinc(II) and nickel(II) complexes

The aim of this study is to 1H-Indole-2,3-dione 3-[N-(4-fluorophenyl)-thiosemicarbazone and its&nbsp;zinc(II) and nickel(II) complexes. The structures of the synthesized compounds were confirmed by&nbsp;spectral data and elemental analysis. They were optimized by B3LYP theory with different basis&nbsp;sets. The optimized structures were compared with the experimental values. TD-DFT calculationson electronic absorption spectra in gas phase and DMSO were performed to determine the&nbsp;electronic transitions of the compounds. The Frontier Molecular Orbital analysis were also done inorder to identify the charge transfer interaction that takes place between the molecular orbitals.&nbsp;Reaction mechanism of 1H-indole-2,3-dione-3-(N-4-fluorophenyl&nbsp;thiosemicarbazone) molecules&nbsp;were also studied.</p

The Quantum Chemical Studies on Inhibition Effect of Glycine and Tyrosine on Metal Corrosion in Acid Solutions

In this paper we present a statistically tested evidence about how quality and success rate are correlated with variables reflecting the organization and aspects of its project’s governance, namely retrospectives and metrics. The results presented in this paper are based on the Agile Projects Governance Survey that collected 129 responses. This paper discuss the deep analysis of this survey, and the main findings suggest that when applying agile software development, the quality of software improves as the organization measures customer satisfaction more frequently, and as the impact of retrospective increases. Project success improves as quality, frequency of measuring customer satisfaction, organization experience in agile development, retrospective impact, the team participation in retrospective and the team contribution to retrospective, increases

Synthesis and theoretical study of the novel 2 oxopyrimidin 1 2H yl amides derivatives

AbstractThe 1-amino-5-benzoyl-4-phenyl-1H-pyrimidine-2-one/-thione (1a-b) were synthesized with thereaction of 4-benzoyl-5-phenyl-2,3-furandioneand acetophenonsemicarbazone/-thiosemicarbazone.The study was extended to reactions of thecompounds (1a-b) with acide chlorides (2a-d).Thus, some new pyrimidine derivatives (3a-h)were synthesized. The novel 2-oxopyrimidin-1(2H)-yl-amides derivatives were characterized byelemental analysis, IR, 1H and 13C NMR spectraldata. All of them were evaluated according totheir previous analogues. In addition toexperimental analysis, quantum-mechanicalcalculations for derivatives of 2-oxopyrimidin-1(2H)-yl-amides were performed by using B3LYPmethod with the 6-311G(d,p), 6-311++G(2d,2p)basis sets in order to find molecular properties. Asa result, both frontier orbital energies for thecontaining-sulphur molecules were found lowwhile these energies were high for the containingoxygenmolecules.NNCPh XOHNCOCH3Ph3a, 3bNNCPh XOHNCOCH2CH3Ph3c, 3dNNCPh XOHNCOCH2CH2H3CPh3e, 3fNNCPh XOHNCOPh3g, 3h*CorrespondenceAuthor: Murat SaracogluEmail: [email protected]: Pyrimidine-2-one, Pyrimidine-2-thione, AcideChloride, Amide, Addition- Condensatione, Quantum ChemicalCalculations.</p

Synthesis and Theoretical Study of the Novel 2-Oxopyrimidin-1(2H)-ylAmides Derivative

AbstractThe 1-amino-5-benzoyl-4-phenyl-1H-pyrimidine-2-one/-thione (1a-b) were synthesized with thereaction of 4-benzoyl-5-phenyl-2,3-furandioneand acetophenonsemicarbazone/-thiosemicarbazone.The study was extended to reactions of thecompounds (1a-b) with acide chlorides (2a-d).Thus, some new pyrimidine derivatives (3a-h)were synthesized. The novel 2-oxopyrimidin-1(2H)-yl-amides derivatives were characterized byelemental analysis, IR, 1H and 13C NMR spectraldata. All of them were evaluated according totheir previous analogues. In addition toexperimental analysis, quantum-mechanicalcalculations for derivatives of 2-oxopyrimidin-1(2H)-yl-amides were performed by using B3LYPmethod with the 6-311G(d,p), 6-311++G(2d,2p)basis sets in order to find molecular properties. Asa result, both frontier orbital energies for thecontaining-sulphur molecules were found lowwhile these energies were high for the containingoxygenmolecules.NNCPh XOHNCOCH3Ph3a, 3bNNCPh XOHNCOCH2CH3Ph3c, 3dNNCPh XOHNCOCH2CH2H3CPh3e, 3fNNCPh XOHNCOPh3g, 3h*CorrespondenceAuthor: Murat SaracogluEmail: [email protected]: Pyrimidine-2-one, Pyrimidine-2-thione, AcideChloride, Amide, Addition- Condensatione, Quantum ChemicalCalculations.</p