Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequencies (symmetric and asymmetric modes) based on the image modes applied by the Gaussian 09 display. The whole relations for the vibration modes were also done including nCH stretching, nC--C stretching, δCH, δring (δC--C--C) deformation in plane of the molecule) and gCH, gring (gC--C--C) deformation out of plane of the molecule. The assignment also included modes of puckering, breathing and clock-anticlockwise bending vibrations.
A novel series of mixed-ligand complexes of the type, [ML 1 (L 2 ) 3 ]Cl x [M = Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiffbase (HL 1 ) as main ligand, nicotinamide (L 2 ) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL 1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR, 1 H-NMR, 13 C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiffbase ligand, HL 1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxy- gen atom
... Show MoreThis study is an attempt to investigate the conceptual metaphor of UP and DOWN commonly used in Iraqi community. Some of the metaphorical expressions in Iraqi colloquial Arabicarewidely used by Iraqi speakers in everyday language. Ithas been analyzed by following the cognitive theory of metaphor (Lakoff& Johnson,1980).The study indicates that the Iraqi speakerexperiences more of the metaphorical expressions of UP and DOWN to referto many of the abstract concepts that shape his/her impression of everyday life situations.
A stylistic study in the poetry of Hafiz Ibrahim, praise be to God, Lord of the worlds, and prayers and peace be upon his best messengers, and the seal of his prophets, Muhammad and his good and pure family, and after ...
The poet Hafez Ibrahim is considered one of the well-known poets in the modern era, and his language was distinguished by sobriety, eloquence in expressions, and beautiful meanings And he had my journey in the study of his poetry a stylistic study, and the research came with an introduction in which the concept of stylistics was briefly explained, since it was studied by many researchers, then divided the research into three topics: I studied in the first the construction of the poem, and I stood at the most importan
The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.
The interim administration is an application of the idea of management required by certain circumstances, which are necessary and urgent, and most laws, especially the laws we have compared (the French Civil Code and the Egyptian civil law and the Iraqi civil law) did not regulate the idea of interim administration accurately, This idea is interrelated, but this idea is highlighted whenever a temporary administrator is needed. It is often necessary to maintain a financial or financial burden that is impossible for the owner to manage his own money for one reason or another, the appointment of a temporary manager who manages these funds, we find the legislator resort in such a case to appoint a manager to temporarily save and ma
... Show MoreLinear regression is one of the most important statistical tools through which it is possible to know the relationship between the response variable and one variable (or more) of the independent variable(s), which is often used in various fields of science. Heteroscedastic is one of the linear regression problems, the effect of which leads to inaccurate conclusions. The problem of heteroscedastic may be accompanied by the presence of extreme outliers in the independent variables (High leverage points) (HLPs), the presence of (HLPs) in the data set result unrealistic estimates and misleading inferences. In this paper, we review some of the robust
... Show MoreWe present the concept of maps Γ- periodi2 on Γ -near-ring S. Our main goal is to research and explore the presence and mapping traits such as h Γ –hom anti-Γ –hom, Γ –α-derivations of Γ -periodi2 on Γ- near-rings.
This paper delves into some significant performance measures (PMs) of a bulk arrival queueing system with constant batch size b, according to arrival rates and service rates being fuzzy parameters. The bulk arrival queuing system deals with observation arrival into the queuing system as a constant group size before allowing individual customers entering to the service. This leads to obtaining a new tool with the aid of generating function methods. The corresponding traditional bulk queueing system model is more convenient under an uncertain environment. The α-cut approach is applied with the conventional Zadeh's extension principle (ZEP) to transform the triangular membership functions (Mem. Fs) fuzzy queues into a family of conventional b
... Show MoreThe paper is devoted to solve nth order linear delay integro-differential equations of convolution type (DIDE's-CT) using collocation method with the aid of B-spline functions. A new algorithm with the aid of Matlab language is derived to treat numerically three types (retarded, neutral and mixed) of nth order linear DIDE's-CT using B-spline functions and Weddle rule for calculating the required integrals for these equations. Comparison between approximated and exact results has been given in test examples with suitable graphing for every example for solving three types of linear DIDE's-CT of different orders for conciliated the accuracy of the results of the proposed method.