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.
Los nombres propios nombran a un ser o a un objeto, distinguiéndolo de los demás seres de su misma clase, se escriben siempre con letra mayúscula a principio de palabra. Los lingüistas hacen mayor hincapié en las divergencias de referencia, entre nombres propios y nombres comunes. Así, suele decirse que el sustantivo propio no tiene como referente ningún concepto. El asunto de la traducción de los nombres propios parecería una cuestión de gusto personal del traductor pero vemos también que en algunas épocas es más frecuente traducirlos, y en otras, por el contrario, se prefiere dejar esos nombres en su forma original, tal vez con algunas adaptaciones ortográficas. Parecería entonces cuestión de modas. Pero, eviden
... Show MoreBackground: Dorsal plication on each side of the penis at the 2 and 10-o’clock positions had been a mainstay for correction of ventral penile curvature. However, because only the 12-o’clock position proved to be a nerve-free zone, dorsal plication at the 12-o’clock position can be advocated.
Objectives: To evaluate tunica albuginea plication with and without neurovascular bundle mobilization in patients with ventral penile curvature. Type of the study: A prospective study.
Methods: A 34 patients with a mean age of (4.8 ± 0.54) years, Who still
This paper deals with testing a numerical solution for the discrete classical optimal control problem governed by a linear hyperbolic boundary value problem with variable coefficients. When the discrete classical control is fixed, the proof of the existence and uniqueness theorem for the discrete solution of the discrete weak form is achieved. The existence theorem for the discrete classical optimal control and the necessary conditions for optimality of the problem are proved under suitable assumptions. The discrete classical optimal control problem (DCOCP) is solved by using the mixed Galerkin finite element method to find the solution of the discrete weak form (discrete state). Also, it is used to find the solution for the discrete adj
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Isobaric Vapor-Liquid-Liquid equilibrium data for the binary systems ethyl acetate + water, toluene + water and the ternary system toluene + ethyl acetate + water were determined by a modified equilibrium still, the still consisted of a boiling and a condensation sections supplied with mixers that helped to correct the composition of the recycled condensed liquid and the boiling temperature readings in the condensation and boiling sections respectively. The VLLE data where predicted and correlated using the Peng-Robinson Equation of State in the vapor phase and one of the activity coefficient models Wilson, NRTL, UNIQUAC and the UNIFAC in the liquid phase and also were correlated using the Peng-Robinson Equation of State in both the vapo
... Show MoreThe reaction oisolated and characterized by elemental analysis (C,H,N) , 1H-NMR, mass spectra and Fourier transform (Ft-IR). The reaction of the (L-AZD) with: [VO(II), Cr(III), Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II)], has been investigated and was isolated as tri nuclear cluster and characterized by: Ft-IR, U. v- Visible, electrical conductivity, magnetic susceptibilities at 25 Co, atomic absorption and molar ratio. Spectroscopic evidence showed that the binding of metal ions were through azide and carbonyl moieties resulting in a six- coordinating metal ions in [Cr (III), Mn (II), Co (II) and Ni (II)]. The Vo (II), Cu (II), Zn (II), Cd (II) and Hg (II) were coordinated through azide group only forming square pyramidal
... Show MoreThere is no doubt that the achievement of the manuscripts is important in a place as it is based on reviving the heritage of the Islamic nation, as well as engaging in the prophetic hadith and its sciences pride for every Muslim, and this prompted me to achieve a manuscript message that serves this aspect i.e. the science of the prophetic hadith, and in an important subject that needs to stand on Each of the people, as well as the one who cares about the science of hadith and this topic is: Explaining the hadith of the people is partners in three, to the scholar Muhammad bin Ismail, famous for the Prince Al-Sanani, mentioning his methods and evidence, and their degree of health and weakness, and the statement of what is intended of him,
... Show MoreBackground: The novel coronavirus disease (COVID-19) is caused by Severe acute respiratory syndrome coronavirus 2 (SARS-Cov2) which utilizes angiotensin converting enzyme2 (ACE2) to invade the host cells. This membrane-bound peptidase is widely distributed in the body; its activity antagonizes the renin-angiotensin-aldosterone system (RAAS). Once SARS-Cov2 enters the cell, it causes downregulation of ACE2, resulting in the unopposed activation of RAAS. The unregulated activity of the RAAS system can deteriorate the prognosis in COVID-19 patients. A soluble form of ACE2 (sACE2) was reported to have a role in the SARS-Cov2 invasion of the susceptible cells.
Aim of the study: This study aims to inve
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The present study attempts to identify some of the differences between the skull bones of two species Cyprinus carpio and Carassius carassius, which belong to the Cyprinidae family. The study is a taxonomic diagnostic study between the two species which are considered local fish abundant in the Iraqi aquatic environment
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The density functional B3LYP is used to investigate the effect of decorating the silver (Ag) atom on the sensing capability of an AlN nanotube (AlN-NT) in detecting thiophosgene (TP). There is a weak interaction between the pristine AlN-NT and TP with the sensing response (SR) of approximately 9.4. Decoration of the Ag atom into the structure of AlN-NT causes the adsorption energy of TP to decrease from − 6.2 to − 22.5 kcal/mol. Also, the corresponding SR increases significantly to 100.5. Moreover, the recovery time when TP is desorbed from the surface of the Ag-decorated AlN-NT (Ag@AlN-NT) is short, i.e., 24.9 s. The results show that Ag@AlN-NT can selectively detect TP among other gases, such as N2, O2, CO2, CO, and H2O.
(1)
The charge density distributions (CDD) and the elastic electron scattering form
factors F(q) of the ground state for some odd mass nuclei in the 2s 1d shell, such
as K Mg Al Si 19 25 27 29 , , , and P 31
have been calculated based on the use of
occupation numbers of the states and the single particle wave functions of the
harmonic oscillator potential with size parameters chosen to reproduce the observed
root mean square charge radii for all considered nuclei. It is found that introducing
additional parameters, namely; 1 , and , 2 which reflect the difference of the
occupation numbers of the states from the prediction of the simple shell model leads
to very good agreement between the calculated an