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 article describes a study on the role of vitamin C as a protective agent for the teeth, gum, and implants using quantum chemical calculations and polarization tests. The Density Functional Theory (DFT) at 6-311G (d, p) basis set is used to estimate the ability of vitamin C to inhibit the corrosion of the abovementioned parts. The experimental study was performed in a at human body media simulator (Hank’s balanced salt solution) at a temperature of 37°C. The compound was optimized for its ground state, physical properties, and corrosion parameters. Further, HOMO, LUMO, energy gap, dipole moment, and other parameters were used to predict the inhibitor’s efficiency. Gaussian 09, UCA-FUKUI, MGL tools, DSV, and LigPlus software was used
... Show MoreThis topic is considered to be of a high degree of importance to every Muslim, and its importance is due to the fact that monotheism is:
Prove that God Almighty is the God who created everything and everything opposite to monotheism is polytheism, and it is taking other than God Almighty as a deity.
Therefore, we have to know the concept of God. If he is known, then he knows the concept of monotheism and the concept of polytheism
This study concluded detection of Toxoplasma gondii in milk, immunologically by using Elisa and nested PCR)nPCR (based on B1 gene, also to investigate the effect of toxoplasmosis, parity, breed and flock on some milk composition in the Iraqi local and Shami goats in the middle of Iraq. A total of 80 milk samples of the lactating goats were collected. Results of this study showed the prevalence of Toxoplasmosis was 21.25% and 28.75% by Elisa and nPCR respectively without significant differences. The sensitivity of Elisa was a low (30.43%) whereas the specificity was a high (82.45%). The degree of agreement estimated by Kappa coefficient revealed a slight agreement (0.14) between two methods. The results indicated that goats infected
... Show MoreIn this research, a selection of some mineral water was selected on the basis of being the most marketed by the owners of shops in Najaf province, with six types, where daily samples of this water were taken by 50 ml for two months from (1/11/2018 -1/1/2019). The following ions concentrations were measured (Br-, Cl-, F-, NO3-, SO42-, Na+, K+, Ca2+, Mg2+), pH and the electrical conductivity were measured and the results were compared with the allowable rates according to the international organizations. It was noted that they conform to international and Iraqi standards.
Dealing with this study to find a link principle in the construction of the system and disorder to the promise of the principles and concepts of intellectual and philosophical form and content in the act of interior design of the halls education in the Ministry of Labor and Social Affairs , which leads to a reaction design objective and functionally and to increase the strength of the effect on users of the coaches and trainers . As it informs the side cognitive and developmental study of the design of the interior spaces . So it was the goal of research in the detection of the nature of the system and disorder with Focus indicators and the type of regulations and privacy and what constitutes the framework of knowledge in order to explai
... Show MoreChemical Methodologies (CHEMM)
Background: Helicobacters are motile curved, oxidase and catalase positive,
gram negative rods similar in morphology to vibrios. The cells have polar flagella
and are often attached at their ends given pairs "S" shapes or seagull
appearance.
Object i ves: The present study was undertaken to estimate the serodiffusion of
H. pylori and hepatitis A virus (HAV) in 300 patients attending two centers in
Baghdad.
Metthods:: HAV was determined by the detection of HAV-IgM in the serum samples. Detection of H. pylori was by ELISA and endoscopic examination.
Resul t s: The serodiffusion of H. pylori was 40% (n=120). Out of the 120
patients infected with H. pylori, 50(41 .6%) patients were diagnosed clinically to
have g
The subject of education, and since time immemorial, gripe the attention of the religious, intellectual, political, social and economic elites. This attention not only in Iraq, but in different countries in the world. There is a close correlation between the educational level of the societies and the edginess of its rising and advancement in all fields.
In order to achieve the research objectives, the research has been divided into three sections: section I include the historical, scientific, humanitarian evolution of education, starting from the first economic revolution (The Agricultural revolution) through the second economic revolution (The Industrial Revolution) and till the Third Economi
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