In the present work we used density functional theory (DFT) with B3LYP/6-31G to study the reaction 6-Methyl-3-[1-(2-methyl-2H-indazol-6-ylamino)-ethylidene]-pyran-2,4-dione (R1), 3-[1-(2-Allyl-2H-indazol-6-ylamino)-ethylidene]-6-methyl-pyran-2,4-dione (R2) and 6-(2,5-Dimethyl-pyrrol-1-yl)-2-ethyl-2H-indazole (R3) were synthesized and examined as corrosion inhibitors for mild steel in 1.0 M HCl. It is noticed that R1 as more effective inhibitor than R3, this last as more effective inhibitor than R2. The theoretical calculation validate that these compounds can suck up on the mild steel surface by distributing the separate pair electrons of the hetero-atoms with iron atoms or by admitting electrons from the iron surfaces. The presence of the pyrrole group is assumed to be responsible for the elevated inhibition efficiency of R1. Determining the energies of the frontier molecular orbitals, chemical potentials, transfer charge quantities, and electrophilicity and nucleophilicity indices. We used the same method to calculate ionisation potentials, electronic affinities, hardness, softness, electrophilic Parr functions and the nucleophilic Parr.
Interest in clustering in GaBV-rich GaBixBV1-x (BV = P, As) highly lattice mismatched bismide alloys has recently grown. The main drawback associated with clusters is their heterogeneity. To resolve this problem, GaBV-rich BxGa1-xBiyBV1-y (BV = As or P) alloys are proposed. The internal strain energies due to isolated Bi atoms, 1B4Bi and 4B10Bi clusters are calculated. Formation of 1B4Bi and 4B10Bi clusters in BxGa1-xBiyBV1-y decreases the internal strain and bond energies. The clustering conditions were calculated up to 800 oC. 4B10Bi clustering is more favorable than 1B4Bi one. The density of 4B10Bi clusters was obtained by minimization of the free energy. The cluster formation conditions were studied for x ≥ 5×10-5 and y ≥ 0.5x. The majority of boron atoms should be in 4B10Bi clusters if x > 1×10-4 and y > 4x. The binding energy of a hole bound to Bi tetrahedron in GaP is estimated. The obtained results demonstrate that GaBV-rich BxGa1-xBiyBV1-y alloys are promising semiconductors with 4B10Bi identical clusters.
The objective of our work was to study 7 molecules derived from anilides, which enabled us to determine their geometric, structural, electronic and optical properties. And other shares using calculated parameters: Energy of the orbital borders, electronic affinity, index of the global electrophile and electronic chemical potential. The results obtained showed that the toxicity of these molecules is influenced with different degrees by several descriptors. We find that 3 molecules out of 7 studied are more toxic has been studied within the density functional theory (DFT) at the B3LYP/6-31(d,p) computational level.
Shungite is amorphous, uncrystallized, fullerene analogous carbon containing natural mineral. Shungite carbon is a fossilized organic material of sea bottom Precambrian sediments of high level of carbonization containing the fullerene-like regular structures. Shungite got its name after the village of Shunga in Karelia (Russian Federation), located on the shore of Onezhskoe Lake, where is located Zazhoginsky deposit. The total shungite reserves of Zazhoginsky deposit amount to approximately 35 million tons. The plant production capacity for the mining and processing of shungite makes up 200 thousand tons of shungite per year. We study the properties of shungite for purification of water and detoxification of human body. In the report the authors show the properties for purification of water. There are basic data for detoxification of human body with water solution of shungite.
For several decades, the condensed systems consisting of closed molecules of the type Cn (C60, C70, etc.), called fullerenes, has a great scientific interest. Interpretation of the extensive experimental and theoretical scientific material for fullerenes accumulated over the years, that presented in the literature, is considerably hampered due to its great fragmentation and inconsistency. In theoretical calculations, experimental data are poorly taken into account, which leads to inconsistencies in the interpretation of the nature of optical transitions, and the experimental data vary significantly both quantitatively and qualitatively. This creates great difficulties in interpreting the results obtained. Therefore, there is a need for a comprehensive analysis of the available scientific data for each test substance. In this work, the optical functions and theoretical calculations of optical spectra, molecular levels, and energy bands for fullerenes in molecular and crystalline form, which were experimentally obtained by different methods, were analyzed in the literature. As a result of the analysis, the most reliable experimental data for single crystals and films of fullerites C60, C70, C76, C78, and C84 have been revealed. This can serve as a necessary basis for constructing subsequent theoretical models and for setting up new experimental studies.
This paper deals with the numerical investigation of unsteady flow in a porous medium towards a stretching sheet. Twowater based nanofluids namely and are taken into consideration. With the auxiliary conditions the governing partial differentialequations are converted to ordinary differential equations with the pertinent corresponding conditions. MATLAB function “bvp4c” is applied to solve the resulting governing equations together with the boundary conditions. The effect of various parameters namely: solid volume fractions, Prandtl number, porosity parameter, thermal radiation and the unsteadiness parameter have been discussed. The numerical results obtained for different parameters are presented through plots. Comparison with known results is presented and it is found excellent.
Pure SnO2 nano powders were synthesized by co-precipitation method. The structure, surface, optical, and functional groups were analyzed by X-ray diffraction, FESEM, UV-Vis spectroscopy, FTIR and fluorescence spectra, respectively. The results were compared with pure tin oxide nanoparticle. X-ray analysis shows that the obtained power has tetragonal rutile structure with average crystallite size of 34 nm. Band gap is observed from UV-Vis spectroscopy. Fluorescence spectrum of pure sample detected a strong emission peaks at 634nm due to surface defect and oxygen vacancies in SnO2 nanoparticles.