The electronic structures and the electrostatic potential of some amino derivatives of adamantane have been studied using the density functional theory. The partial atomic charges and nuclear quadrupole coupling constants (NQCC) of 14N nucleus of the considered molecules have been reported. The partial atomic charges are calculated with two methods for 14N nucleus: Mulliken charges and natural ...

A new catalyst was prepared by promoting fly ash with hydrogen peroxide. The catalytic activity of H2O2 promoted fly ash (HPFA) was evaluated by synthesis 5(4H)-oxazolone and imidazolone derivatives under solvent free conditions. The possible mechanisms of synthesis reactions were also suggested. These proposed methods benefit in terms of low-cost catalyst, high yields, ease of workup, survival...

 In this research of cis, trans and vinyl monomeric derivatives of 1,4-butadiene were studied using C20 in different temperatures by Functional density theory (DFT). To this purpose, the materials were firstly optimized geometrically, then the calculations of the thermodynamic parameters were performed on all of them. In the following, changes in parameters of energy...

in this study, the response is derived, high-energy material 1-(4-nitrophenyl)-1h-tetrazole (npht) with boron nitridenano-cages in different conditions of temperature, density functional theory methods were studied. for this purpose, the material on both sides were geometrically optimized, then the calculation of the thermodynamic parameters were performed on all of them. the amount of δh, δs a...

a series of 3-hydroxypyridin-4-one derivatives (hpos) were synthesized and their partition coefficient values (k part ) were determined. the cytotoxic effects of these iron chelators against hela cancer cells were also evaluated. the ic 50 of hpos was determined using mtt assay. among these ligands, compound 4e (k part =5.02) with an ic 50 of 30 µm and 4f (k part =0.1) with an ic 50 of 700 µm s...

Diffuse interface models are widely used to describe the evolution of multi-phase systems various natures. Dispersed inclusions described by these usually three-dimensional (3D) objects characterized phase field distribution. When employed elastic fracture evolution, dispersed elements effectively two-dimensional (2D) objects. An example model with one-dimensional (1D) is a for electric breakdo...

We synthesized four novel benzoxazolic and benzimidazolic derivatives of 6-hydroxycoumarin and their photophysical properties were studied. The products with brilliant yellow color shades declared green fluorescence. The emission peaks of the products appeared 456–474 nm. The important characteristic for fluorescent compounds, the Stokes shift νA-νF, oscillator strength f, and fluorescence quan...

Gaussian scale space permits one to compute image derivatives. The limitation to some finite order is not inherent in the paradigm itself (Gaussian blurred functions are always smooth), but is caused by the interplay of (at least) two external factors. One is the ratio of the Gaussian scale parameter versus the atomic scale that limits physically or perceptually meaningful sizes (e.g. pixel siz...

Two studies were performed to evaluate the effects of dried distillers grains with solubles (DDGS) on the lactational performance of dairy cows. The intent of experiment 1 was to evaluate the effects of feeding increasing concentrations of DDGS on the feed intake and production of Holstein dairy cows. Twenty multiparous Holstein cows averaging 76 +/- 24 d in milk and 638 +/- 68 kg of body weigh...