a simple method has been developed for the preconcentration of copper(ii) based on the adsorption of its modified nano polyacrylonitrile fiber. modified nano polyacrylonitrile fiber (panf) was prepared by adding of acrylic fibers to msethanolamine (mma) with different concentration solutions. the stability of a chemically modified nano polyacrylonitrile fiber especially in concentrated hydrochl...

Curcumin is one of the polyphenols, which has been known for its medicinal use since long time. Curcumin shows poor solubility and low absorption, and therefore, its use as nanoparticles is beneficial due to their greater solubility and absorption. The main aim of the present study was the formation of curcumin nanoparticles (Nano curcu), evaluation of their antibacterial activity against human...

Based on the optimal proportion of resin and curing agent, an ultrahigh-temperature inorganic phosphate adhesive was prepared with aluminum dihydric phosphate, aluminium oxide ( α -Al₂O₃), etc. and cured at room temperature (RT). Then, nano-aluminum nitride (nano-AlN), nano-Cupric oxide (nano-CuO), and nano-titanium oxide (nano-TiO₂) were added into the adhesive. Differential scanning calorimet...

Reaction of 4-bromo-2-(((5-chloro-2-hydroxyphenyl) imino)methyl) phenol (H2L) with VOSO4 XH2O generates the oxido-vanadium(V) complex [VOL(OCH3)(OHCH3)], that characterized by FT-IR, UV–Vis, and elemental analysis. The complex was also characterized by single crystal X-ray diffraction crystallography. A DFT calculation was carried out on the complex using the B3LYP/ 6-31?G(d,p)method. The agree...

Density function M06 method has been used to optimize the geometries of shikonin -thymine at 6-311++G** basis. Finally, fourteen stabilized complexes have been obtained. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) have been utilized to investigate the hydrogen bonds involved in all the systems. The interaction energies of all the complexes were corrected by basis set sup...

Formation of C–H H–B dihydrogen bonded complexes of acetylene, fluoroacetylene, chloroacetylene, and cyanoacetylene with borane-trimethylamine were investigated with MP2 and B3LYP methods using 6-311++G(d,p) and aug-cc-pVDZ basis sets. The stabilization energies ranged from 6–20 kJ mol . NBO analysis predicts transfer of charge from r B–H bonding orbital to r* C–H anti-bonding orbital. It was a...

Ab initio and DFT molecular orbital calculations predict that acetyl radical reacts with acetylene through interactions primarily involving the SOMO of the radical and the in-plane π-bond of acetylene. An energy barrier (∆E1) of 39.6 kJ mol‒1 is predicted for the preferred anti arrangement of reactants at the CCSD(T)/cc-pVDZ//BHandHLYP/cc-pVDZ level of theory. NBO analysis reveals additional in...

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

in present study, the density functional theory (dft-b3lyp) method with svp basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2h-tetrazolato-n2) tetraammine cobalt (iii) perchlorate (bncp) as powerful explosives at 298.15 k temperature and 1 atmosphere pressure. and also, natural bond orbital (nbo) population analysis an...