Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D_6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequ

A new four series of 2,2′-([1,1′- phenyl or biphenyl]-4,4′-diylbis(azanediyl)) bis(N′-((E)-1-(4-alkoxyphenyl) ethylidene) acetohydrazide) [V-XI]a,b and 1,1′-(2,2′-([1,1′- phenyl or biphenyl]-4,4′-diyl bis(azanediyl)) bis- (acetyl)) bis(3-(4-ethoxyphenyl)-1H-pyrazole-4-carbalde hyde) [XII-XVIII]a,b have been synthesized by varying terminal lateral alkoxy chain length (n = 1–3, 5–8), central linkage group (phenyl or biphenyl) and induced pyrazole heterocyclic ring in the main chain. The last two series were synthesized by the cyclization of substituted acetophenone hydrazones with Vilsmeier–Haack reagent (DMF/POCl3) to produce 4-formylpyrazole derivatives. The chemical structures of the synthesized compounds were examine

        Artificial Neural networks (ANN) are powerful and effective tools in time-series applications. The first aim of this paper is to diagnose better and more efficient ANN models (Back Propagation, Radial Basis Function Neural networks (RBF), and Recurrent neural networks) in solving the linear and nonlinear time-series behavior. The second aim is dealing with finding accurate estimators as the convergence sometimes is stack in the local minima. It is one of the problems that can bias the test of the robustness of the ANN in time series forecasting. To determine the best or the optimal ANN models, forecast Skill (SS) employed to measure the efficiency of the performance of ANN models. The mean square error and

Complexes ofCo(ll),Cu(||),Ni(||),pt(|| ),and pd(||) with N3O-chelating Ligand Incorporating Azo and Shiff Base Moieties ;synthesis, spectroscopic ,Thermal Decomposition Theoretical

 The current paper studied the concept of right n-derivation satisfying certified conditions on semigroup ideals of near-rings and some related properties. Interesting results have been reached, the most prominent of which are the following: Let M be a 3-prime left near-ring and A_1,A_2,…,A_n are nonzero semigroup ideals of M, if d is a right n-derivation of M satisfies on of the following conditions,
d(u_1,u_2,…,(u_j,v_j ),…,u_n )=0 ∀ 〖 u〗_1 〖ϵA〗_1 ,u_2 〖ϵA〗_2,…,u_j,v_j ϵ A_j,…,〖u_n ϵA〗_u;
d((u_1,v_1 ),(u_2,v_2 ),…,(u_j,v_j ),…,(u_n,v_n ))=0 ∀u_1,v_1 〖ϵA〗_1,u_2,v_2 〖ϵA〗_2,…,u_j,v_j ϵ A_j,…,〖u_n,v_n ϵA〗_u ;
d((u_1,v_1 ),(u_2,v_2 ),…,(u_j,v_j ),…,(u_n,v_n ))=(u_

Bacterial infections pose an ongoing challenge due to resistance developed by infectious bacteria. So much research targeting designing new antibacterials is published annually. Our goal is to synthesize compounds that have given antibacterial activity according to molecular docking against the chosen target protein and that have acceptable ADMET properties that can be synthesized and used in the future. New 2-(5-methoxy-1-(4-chlorobenzene)-2-methyl-1H-indol-3-yl)acetohydrazide derivatives’ antibacterial efficacy against two common strains of Gram-negative and Gram-positive microorganisms has been developed, produced, and investigated. Sophisticated, modern analytical methods, including ATR-FTIR and 1H NMR spectroscopy, were used

A novel series of chitosan derivatives were synthesized via reaction of chitosan with carbonyl compounds and grafted it’s by with different amine compounds substituted hydrogen. The produced polymers were characterized by different analyses FTIR, 1HCNMR, XRD, DSC and TGA. Solubility in water as well as many solvent was investigated, antibacterial activity of chitosan and its derivatives against two types of bacteria E. coli and S. aureus was also investigated. The results showed that derivatives sort of have antibacterial activities against Esherichia coli (Gram negative) better than chitosan whilst compound IX has better antibacterial against Staphylococcus aureus (Gram positive). SEM analysis showed that increase of surface roughness wi

The present work involved preparation of new substituted and unsubstituted and poly imides (1-17) using reaction of acryloyl chloride with different amides (aliphatic ,aromatic) in the presence of a suitable solvent and amount tri ethyl amine (Et3N) with heating – the structure confirmation of all polymers were proved using FT-IR,1H-NMR,C13NMR and UV spectroscopy ,thermal analysis (TG) for some polymers confirmed their thermal stabilities . Other physical properties including softening and melting points, PH and solubility of the polymers were also measured