Aromaticity reversals between the electronic ground (S0) and low-lying singlet (S1, S2) and triplet (T1, T2, T3) states of naphthalene and anthracene are investigated by calculating the respective off-nucleus isotropic magnetic shielding distributions using complete-active-space self-consistent field (CASSCF) wavefunctions involving gauge-including atomic orbitals (GIAOs). The shielding distributions around the aromatic S0, antiaromatic S1 (1Lb), and aromatic S2 (1La) states in naphthalene are found to resemble the outcomes of fusing together the respective S0, S1, and S2 shielding distributions of two benzene rings. In anthracene, 1La is lower in energy than 1Lb, and as a result, the S1 state becomes aromatic, and the S2 state becomes antiaromatic; the corresponding shielding distributions are found to resemble extensions by one ring of those around the S2 and S1 states in naphthalene. The lowest antiaromatic singlet state of either molecule is found to be significantly more antiaromatic than the respective T1 state, which shows that it would be incorrect to assume that the similarity between the (anti)aromaticities of the S1 and T1 states in benzene, cyclobutadiene, and cyclooctatetraene would be maintained in polycyclic aromatic hydrocarbons.
The research aims to verifying the tax exemptions granted in accordance with the Iraqi tax legislations, showing their suitability for basic tax rules, and identifying their role to reduce the tax evasion phenomenon and the negative effects resulting therefrom, which arerepresented by a decrease in the proceeds of tax revenue and therefore leadings to a reduction of public revenues of the state. Also, the research tries to identify the ways to reduce cases of tax evasion due to their reflection positively on the public budgetof the state. The data of the research was collected through two models of questionnaires distributed to a sample of taxpayers from some professions and a sample of the tax administration staff. The research has reac
... Show MoreCorruption, in all its categories and forms, is regarded as the nowadays virus which has greatly spread in most institutes and society, a matter that cause a great waste of resources.
According to the reports of international transparency Institute, Iraq is regarded as one of the greatest countries in corruption.
Regardless of the reasons and forms of corruption, the retreat in work – values and ethics are the main reasons behind that.
Being the main source of providing qualified staff "educators" for the working market, the high education institutes face great challenges in standing against corruption inside and outside
... Show MoreA synthesis series of new heterocyclic derivatives (A2-A7) (pyrrole, pyridazine, oxazine and imidazol) derived from 4-acetyl-2,5-dichloro-1-(3,5-dinitrophenyl)-1H-pyrrole-3-carboxylate(A1) have been synthesised. Synthesis of compound (A2) by the reaction of starting material (A1) with hydroxyl amine hydrochloride in the presence of pyridine. Compound (A2) was reacted with hydrazine hydrate in dry benzene to give (A3) derivative. The compound )A3( deals with sodium nitrite to give diazonium salt, and the reaction diazonium salt with ethyl acetoacetate to produce compound (A4). To a mixture of compound (A4) and hydroxyl amine with sttired to yield (A5).Compound (A6) was prepared by reaction compound (A4) with thiosemicarbazide in presence
... Show MoreThe experimental and theoretical methods were studied for inhibition of the corrosion titanium in HCl by using neomycin sulfate drug. The results of neomycin sulfate drug had good corrosion protection for titanium in hydrochloric acid and the inhibition efficiency (%IE) increasing with increasing concentration of drug because the neomycin sulfate drug had adsorption from acid solution on surface of titanium metal. The program of hyperchem-8.07 was used for theoretical study of the drug by molecular mechanics and semi-empirical calculations. Quantum chemical was studied drug absorption and electron transferred from the drug to the Titanium metal, also inhibition potentials of drug attachment with the (LUMO-HOMO) energy gap,
... Show MoreBackground and Aim: The use of food dyes can cause certain diseases, such as anemia and indigestion, along with other disorders, tumors, and even cancer. Therefore, this study aimed to determine the chemical nature and toxicity of some commercial dyes locally used in processed foods compared with standard food dyes. Materials and Methods: Three types of standard and commercial food color additives (Sunset Yellow, Tartrazine, and Carmoisine) were extensively examined. The chemical structures and functional groups of the dyes were evaluated by Fourier-transform infrared (FTIR) spectroscopy. The melting temperatures of the dyes were also determined by chemical thermal analysis. The acute toxicity test to evaluate the standard and commercial
... Show MoreThe advancements in horizontal drilling combined with hydraulic fracturing have been historically proven as the most viable technologies in the exploitation of unconventional resources (e.g., shale and tight gas reservoirs). However, the number of fractures, well timing, and arrangement pattern can have a significant impact on the project economy. Therefore, such design and operating parameters need to be efficiently optimized for obtaining the best production performance from unconventional gas reservoirs. In this study, the process of selecting the optimal number of fractures was conducted on a section of a tight gas reservoir model (based on data from the Whicher Range (WR) tight gas field in Western Australia). Then, the optimal number
... Show MoreThis paper is concerned with the blow-up solutions of a system of two reaction-diffusion equations coupled in both equations and boundary conditions. In order to understand how the reaction terms and the boundary terms affect the blow-up properties, the lower and upper blow-up rate estimates are derived. Moreover, the blow-up set under some restricted assumptions is studied.
<p>The demand for internet applications has increased rapidly. Providing quality of service (QoS) requirements for varied internet application is a challenging task. One important factor that is significantly affected on the QoS service is the transport layer. The transport layer provides end-to-end data transmission across a network. Currently, the most common transport protocols used by internet application are TCP (Transmission Control Protocol) and UDP (User Datagram Protocol). Also, there are recent transport protocols such as DCCP (data congestion control protocol), SCTP (stream congestion transmission protocol), and TFRC (TCP-friendly rate control), which are in the standardization process of Internet Engineering Task
... Show MoreThe expression of the Proprotein Convertase Subtilisin/Kexin Type 9 gene (PCSK9) is inextricably related to lipid levels and a risk of atherosclerotic coronary artery disease (ASCAD). The present study aims to measure the quantity of PCSK9 gene expression and the effect of methylation on its expression level taking part in the pathogenesis of acute coronary artery disorder.
A current study included 150 subjects from the Iraqi population, 100 ASCAD patients and 50 healthy controls. The concentration of PCSK9 in each serum sample was determined by the ELISA technique, the expression levels of the PCSK9 gene in whole blood were estimated by RT-qPCR – Quantitative Reverse Transcription PCR method, and DNA
... Show MoreIn this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactan
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