PM3 and DFT (6-311G/ B3LYP) level calculations were carried out for the 5Radialene molecule, which is exhibit D5h symmetry. The obtained equilibrium geometry was applied for the calculation of all 3N−6 vibration frequencies, and for the analysis of its normal coordinates and symmetry species, in addition to some physical properties such as heat of formation, total energy, dipole moment and energy difference of HOMO and LUMO levels (ΔELUMO-HOMO), using Gaussian-03 program. The so calculated frequencies according to DFT (6-311G/ B3LYP) fall in the ranges;
CH2 str. (3016-3098 cm-1), C=C str. (1662-1709cm-1), ring (C-C str.) (1268-1464 cm-1). δCH2 (890-1317cm-1), (δCCC) (562-631cm-1), γCH2 (738-946cm-1) and γring (γCCC) (14-805cm-1), and according to PM3 fall in the ranges;
CH2 str. (3124-3138cm-1), C=C str. (1873-1939cm-1), ring str. (C-C str.) (1289-1430cm-1). δCH2 (946-1503cm-1), (δCCC) (549-777cm-1), γCH2 (673-1007cm-1) and γring (γCCC) (54-785cm-1).
Other interesting correlations were also be obtained for the frequencies of similar vibrations. Distribution of electronic charge density on atoms of 5Radialene molecule were also calculated and studied.
Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO2 clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO2 clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0
... Show MoreThe need for participants’ performance assessments in academia and industry has been a growing concern. It has attendance, among other metrics, is a key factor in engendering a holistic approach to decision-making. For institutions or organizations where managing people is an important yet challenging task, attendance tracking and management could be employed to improve this seemingly time-consuming process while keeping an accurate attendance record. The manual/quasi-analog approach of taking attendance in some institutions could be unreliable and inefficient, leading to inaccurate computation of attendance rates and data loss. This work, therefore, proposes a system that employs embedded technology and a biometric/ w
... Show MoreThis paper is concerned with pre-test single and double stage shrunken estimators for the mean (?) of normal distribution when a prior estimate (?0) of the actule value (?) is available, using specifying shrinkage weight factors ?(?) as well as pre-test region (R). Expressions for the Bias [B(?)], mean squared error [MSE(?)], Efficiency [EFF(?)] and Expected sample size [E(n/?)] of proposed estimators are derived. Numerical results and conclusions are drawn about selection different constants included in these expressions. Comparisons between suggested estimators, with respect to classical estimators in the sense of Bias and Relative Efficiency, are given. Furthermore, comparisons with the earlier existing works are drawn.
Background: Invasive fungal infections have become more common during the past two decades. Candida species are the most common human fungal infections. Internal injuries characterize these infections because of virulence factors, such as gliotoxin, which is a fungal toxin that is thought to be antibacterial, antifungal, and antiviral.
Objectives: To test the ability of Candida species obtained from clinical sources to produce gliotoxin as a virulence factor and investigate its cytotoxicity effects against some selected cell lines.
Materials and Methods: One hundred and ten clinical isolates of Candida species were obtained from patients attendi
... Show MoreSimple and sensitive batch and flow injection methods (normal and reverse flow injection analysis (nFIA and rFIA)) for spectrophotometric determination of vancomycin hydrochloride (VHC) in pharmaceutical preparations were proposed and optimized. Both methods are based on the oxidative - coupling reaction between vancomycin hydrochloride and 2,4-Dinitrophenylhydrazine (DNPH) in the presence of sodium periodate in alkaline medium to form a yellow water-soluble product that is stable and has a maximum absorption at 461 nm. Beer’s law was obeyed over the range of 1- 40, 0.5-120 and 0.5-150 μg.mL-1; the limits of detection were 0.537, 0.0823 and 0.233 μg.mL-1 for batch, normal and reverse flow injection methods respectively. The sampling
... Show MoreInformation and Communication Technology revolution has led to the emergence of electronic payment systems and their means And that the replacement of these modern means replace the traditional means (legal money) issued by the Central Bank has influenced the performance of monetary policy, especially that monetary policy is one of the most important policies used to achieve economic stability , The aim of the research is To know the impact of electronic payment systems on the tools of monetary policy as these means, such as cards and electronic money issued by credit institutions and companies, that is, the Central Bank is not responsible for issuance and spread And the lack of regulation by the Central Bank will lea
... Show MoreComputer theoretical study has been carried out on the design of five electrode immersion electrostatic lens used in electron gun application. The finite element method (FEM) is used in the solution of the Poisson's equation fro determine axial potential distribution, the electron trajectory under Zero magnification condition . The optical properties : focal length ,spherical and chromatic aberrations are calculated,From studying the properties of the designed electron gun. we have good futures for these electron gun where are abeam current 4*10-4A can be supplied by using cathode tip of radius 100 nm.
In this study porcelain was prepared by using composition consisting of raw materials with in following fractions , 50% kaolin , 25% feldspar, and 25% silica( SiO2) tested by XRay diffraction (XRD) method .Study the effect additives at different concentration from zirconia (ZrO2) (2,5,10,15,20) Wt% on some physical properties of porcelain, the sample is prepared by the conventional manufacturing method , It is found that some physical properties of porcelain changes considerably with the substituent sample, It was found that the increase of zrconia (ZrO2) additive of all our sample produce. Increasing in dielectric constant and bulk density and decreasing with open porosity and dielectric loss tangent