Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

Abstract: Iatrogenic furcal root perforations are serious complications during dental treatment. This study was aimed to compare the sealing ability of new bioceramic root repair material TotalFill® with the other perforation repair materials (GIC, MTA and Biodentine) using a dye- extraction method.Materials and Methods: Forty extracted, human mandibular molars with non-fused well developed root were collected. Artificial perforations were made from the external surface of the teeth. Then the teeth were randomly divided into 4 experimental groups (n= 10) according to the type of repair material used in this study; Medifil glass ionomercement, TotalFill® bioceramic root repair material, BiodentineTM and MTA Plus. The specimens were then im

Mixed ligand metal complexes of CrIII, FeIII,II, NiII and CuII have been synthesized using 5-chlorosalicylic acid (5-CSA) as a primary ligand and L-Valine (L-Val) as secondary ligand. The metal complexes have been characterized by elemental analysis, electrical conductance, magnetic susceptibility measurements and spectral studies. The electrical conductance studies of the complexes indicate their electrolytic nature. Magnetic susceptibility measurements revealed paramagnetic nature of the all complexes. Bonding of the metal ion through –OHand –COOgroups of bidentate to the 5-chlorosalicylic acid and through –NH2 and –COOgroups of bidentate to the L-valine by FT-IR studies . The agar diffusion method has been used to study the antib

The goal of this investigation is to prepare zinc oxide (ZnO) nano-thin films by pulsed laser deposition (PLD) technique through Q-switching double frequency Nd:YAG laser (532 nm) wavelength, pulse frequency 6 Hz, and 300 mJ energy under vacuum conditions (10-3 torr) at room temperature. (ZnO) nano-thin films were deposited on glass substrates with different thickness of 300, 600 and 900 nm. ZnO films, were then annealed in air at a temperature of 500 °C for one hour. The results were compared with the researchers' previous theoretical study. The XRD analysis of ZnO nano-thin films indicated a hexagonal multi-crystalline wurtzite structure with preferential growth lines (100), (002), (101) for ZnO nano-thin films with different thi

The research aims to develop alternatives to transportation at the entrance to the Educational City (University of Baghdad) during the morning and evening peaks, which result from of the traffic congestion at the entrances to the educational city (the University of Baghdad), and affects the emotional, functional, and social performance of the whole city, and leads to hotbeds of confluence and congestion at the entrances in the morning and evening peaks. This movement was measured on the ground for pedestrians and vehicles. Some criteria were adopted to determine the density of road length to the area and density of roads for the number of users and the rate of the area served by roads. The research reviews the experiences of some

Multiple eliminations (de-multiple) are one of seismic processing steps to remove their effects and delineate the correct primary refractors. Using normal move out to flatten primaries is the way to eliminate multiples through transforming these data to frequency-wavenumber domain. The flatten primaries are aligned with zero axis of the frequency-wavenumber domain and any other reflection types (multiples and random noise) are distributed elsewhere. Dip-filter is applied to pass the aligned data and reject others will separate primaries from multiple after transforming the data back from frequency-wavenumber domain to time-distance domain. For that, a suggested name for this technique as normal move out- frequency-wavenumber domain

Pure and Fe-doped zinc oxide nanocrystalline films were prepared
via a sol–gel method using -
C for 2 h.
The thin films were prepared and characterized by X-ray diffraction
(XRD), atomic force microscopy (AFM), field emission scanning
electron microscopy (FE-SEM) and UV- visible spectroscopy. The
XRD results showed that ZnO has hexagonal wurtzite structure and
the Fe ions were well incorporated into the ZnO structure. As the Fe
level increased from 2 wt% to 8 wt%, the crystallite size reduced in
comparison with the pure ZnO. The transmittance spectra were then
recorded at wavelengths ranging from 300 nm to 1000 nm. The
optical band gap energy of spin-coated films also decreased as Fe
doping concentra

The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic aci

This study describes the preparation of a new bidentate Schiff base derived from the condensation of Isatin-3-hydrazone with 2-acetylthiophene and the preparation of new series of complexes with a good yield. The prepared ligand was characterized by IR, UV-Vis, C.H.N.S elemental analysis, 1H and 13C NMR, LC-Mass spectroscopy, and physical measurements. Its complexes were analyzed by C.H.N.S elemental analyses, UV-Vis., FTIR, NMR, LC-Mass Spectra, atomic absorption spectroscopy, magnetic susceptibility, and conductivity measurements The results from spectroscopy and measurement studies showed that the ligand coordinated to the metal ion as a bidentate ligand via oxygen and nitrogen, forming an octahedral geometry around it. In vitro antimicr