The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies

Hollow core photonic bandgap fibers provide a new geometry for the realization and enhancement of many nonlinear optical effects. Such fibers offer novel guidance and dispersion properties that provide an advantage over conventional fibers for various applications. Dispersion, which expresses the variation with wavelength of the guided-mode group velocity, is one of the most important properties of optical fibers. Photonic crystal fibers (PCFs) offer much larger flexibility than conventional fibers with respect to tailoring of the dispersion curve. This is partly due to the large refractive-index contrast available in the silica/air microstructures, and partly due to the possibility of making complex refractive-index structure over the fibe

In this work a chemical sensor was built by using Plane Wave Expansion (PWE) modeling technique by filling the core of 1550 hollow core photonic crystal fiber with chloroform that has different concentrations after being diluted with distilled water. The minimum photonic bandgap width is.0003 and .0005 rad/sec with 19 and 7 cells respectively and a concentration of chloroform that filled these two fibers is 75%.

The photostabilization? of poly vinyl chloride (PVC) ? films has been investigated by using diamine derivatives. The? (PVC) films were? contained 0.5% weight? of diamine derivatives which prepared by the method of casting. The photostabilizations? ?of these compounds were determined by monitoring the carbonyl index value with irradiation time. Also, the effect ?of concentrations of additives (range 0.1-0.5wt) on the rate of photostabilization? process was studied. Therefore we found? that a increased photostabilization rates was increase with increasing? concentrations of compound. Besides, the influence? on film thickness? of photostabilization process was also studied; ?and the results? showed that? the increasing of film thickness incr

silver nanoparticle which synthesized by.

Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

Electronic spectra and kinetic studies of the hydrolysis of trans complexes where fernet acidic media,where carried out fairly

An abortion that occurs spontaneously is known as a miscarriage. Various effectors associated with abortion such as Genetic and uterine anomalies, Endocrinopathy, immunological dysfunctions, infectious agents, environmental contaminants, psychogenetic elements, and endometriosis. Maternal infections considered the main reason for pregnancy wastage in females with Bad Obstetric History (BOH). Candida albicans is a dimorphic fungus that can grow as yeast or filamentous cells and considered one of the limited species of the Candida genus that cause humans candidiasis. It is an opportunistic fungus that responsible for mucosal infections in the mouth and genital tract. Excessive growth of C. albicans will follow with Vulvovaginal candid

Background: Many materials were proposed as root canal obturating materials but the biocompatibility issue remains to be a critical one. Propolis has been used as a therapeutic agent since the time of Hippocrates. It is known that propolis exhibits some pharmacological activities, such as antibacterial, antiviral, antifungal and anti inflammatory activity. Materials and methods: Eighteen albino rats were used in the study and divided randomly into three groups of 6 animals for each group. Each group was scheduled to be sacrificed at different time periods, which were three days, one week and three weeks. Propolis and ZOE sealer implants of 4mm in diameter and 0.5 gm in weight were implanted in the dorsal side of the rats. At the end of the