ABSTRACT A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the B3LYP/6-311++G(d,p) level of theory. A study of the electronic properties, such as excitation energies and wavelengths were performed employing the time-dependent DFT (TD-DFT) method. Global a chemical reactivity of MEPCL2 was analyzed through global reactivity descriptors, while its local reactivity was analyzed by mean maps of the electrostatic potential. Also, the orbital energies values suggest that a charge transfer is occurring within the molecule.

Nanoparticles (NPs) of new fluoride (SrF2 and MgF2) nanocompounds were synthesized by the simple chemical method of precipitation in ethanol. Synthesis of the strontium fluoride (SrF2)-magnesium oxide (MgO) nanocomposite was achieved through the ultrasonic method. These prepared nanopowders were characterized through Fourier transform infrared (FT-IR) spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy, Powder X-ray Diffraction (PXRD) and Scanning Electron Microscopy (SEM). FT-IR confirmed the purity of the synthesized fluoride NPs by evaluation of the vibrations, and UV-Visible showed the intense absorption peaks of NPs. PXRD analysis indicated the average of particle size, and SEM demonstrated a nearly spherical morphology of the NPs. The antibacterical properties of the nanopowders on Staphylococcus Aureus, Bacillus Subtilis and E. Aklay bacteria were studied, with the strongest effect by the magnesium fluoride (MgF2) NPs and the SrF2-MgO nanocomposite.

The reaction of FeCl3 hexahydrate with C18H20NO3.PO4 in acetonitrile produced new complex with general formula [Fe(L)]Cl2, (L= codeine). Characterization of the ligand and its complex were made by elemental analysis, FT-IR, ¹H-NMR, Raman and UV-visible spectroscopy. This new complex showed antitumor activity against two kinds of cancer cell lines: AGS (Stomach) and MCF-7 (Breast). Cell cytotoxic effects of the ligand and its complex were assayed by MTT and Natural-red tests. The antibacterial activity of ligand and complex against Pseudomonas aeruginosa, Staphylococcus aureus, Streptococcus pyogenes and Escherichia coli were also examined.

The effect of montmorillonite (MMT) loading (0, 2.5, and 5 wt%) and almond shell flour (ASF) content (30, 35, and 40 wt%) on the decay resistance, hardness, water resistance of injection molded polypropylene (PP) composites was investigated. The amount of maleic anhydride grafted polypropylene was kept constant at 2% for all formulations. White-rot (Trametes versicolor) fungal treatment was applied to the produced composites for 14 weeks according to BS 838:1961 with the Petri dishes method. The weight loss of the composites decreased with increasing MMT content. The highest hardness (66 Shore D) was noted in the undecayed control composites (40ASF60PP0MMT) while the lowest hardness (61.3 Shore D) was recorded in the decayed control composites (30ASF70PP0MMT). The water absorption of the undecayed and decayed composites decreased with increasing amount montmorillonite at 30-40 wt% content of the ASF loading level. The water absorption of the decayed composites was higher than that of the undecayed composites but their thickness swelling was lower. Based on the findings obtained from the present study, a 35/5/65/2 formulation of the ASF/MMT/PP/MAPP can be used in outdoor applications requiring a high dimensional stability.

Two new phosphorus complexes, potassium trichlorothiocyanophosphate (III) (PTCTCP; K[PCl3(SCN)]) and potassium trichlorocyanophosphate (III) (PTCCP; K[PCl3(CN)]) were synthesized from the reaction of KSCN and KCN, respectively, with PC^. The chemical formulas and compositions of these compounds were determined by elemental analysis and spectroscopic methods, such as phosphorus-31 nuclear magnetic resonance (NMR) spectroscopy (31P-NMR), Fourier transform infrared (FTIR) spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy and mass spectrophotometry. All of the theoretical calculations and determinations of the properties of these compounds were performed as part of the Amsterdam Density Functional (ADF) program. Excitation energies were assessed using time-dependent perturbation density functional theory (TD-DFT). In addition, the molecular geometry was optimized and the frequencies and excitation energies were calculated using standard Slater-type orbital (STO) basis sets with triple-zeta quality double plus polarization functions (TZ2P) for all of the atoms. The assignment of the principal transitions and total densities of state (TDOS) for orbital analysis were performed using the GaussSum 2.2 program.

It was previously reported that extractives from Pernambuco wood (a species from Leguminosae family, native to South America) are positive for acoustical performance of wood. Thus the present study set to investigate the effect of extraction in hot water and ethanol/acetone mixture on acoustical properties of Persian silk wood (Albizia julibrissin, a species from Leguminosae family, native to Iran). Contactless forced flexural vibration on both free-ends of beams was performed on thin small specimens before and after extraction. Results showed that the extractive components soluble in hot water were positively useful to acoustical properties because removing these extractives reduced the acoustic property of the wood. Raw wood from Persian silk tree based on a combination of studied acoustical characteristics has theoretically the potential to be applied in violin backs and ribs.