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.
A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)
... Show MoreBackground: Job satisfaction remains as an important concern for both employer and employee. A high-quality teaching staff is the cornerstone of a successful educational system. One step in developing a high quality faculty understands the factors associated with teaching quality and retention. One of these factors is job satisfaction, which has been studied widely by organizational researchers.Objectives: To evaluate the extent of job satisfaction of teaching staff working at AL-Kindy College of medicine and to identify some work-related factors associated with job satisfaction.Methods: A cross- sectional study was carried out. A convenient sample of 50 teaching staff, who had a teaching job at different scientific departments at AL-Kin
... Show MorePublications are generally considered an effective visual artistic means that addresses the recipient (the audience), with the functional, aesthetic and expressive dimensions they carry that contribute to spreading a diverse cultural awareness, especially those publications that are concerned with their media, promotional and organizational performance, as well as specific cultural events at specific times, in pursuit Access to renewable and elaborate designs to achieve the functional and aesthetic purpose, as the completed design and construction process is subject to many variations, whether this diversity is intellectual or technical, internal or external, and all of them may overlap to obtain a comprehensive system of artistic format
... Show MoreGenistein (GEN) is The major isoflavone found in soybeans, has a number of cardiovascular health benefits, Postmenopausal syndrome and osteoporosis. A direct flow injection analysis method for estimation of (GEN) in pure and supplements formulation . This system is based on diazotization coupling reactions between procaine penciline (PR) and genistein in basic medium, they formed yellow dyes have maximum absorption at 416 nm. Calibration curve were constructed over different GEN concentrations, linearity for GEN was 10-100 µg.mL-1 and detection limits of 1.51 ?g/mL. In the FIA technique, all analytical factors were analyzed and optimized. The established method was successfully used to determine GEN in the formulations of its supplement
... Show MoreQuality control charts are limited to controlling one characteristic of a production process, and it needs a large amount of data to determine control limits to control the process. Another limitation of the traditional control chart is that it doesn’t deal with the vague data environment. The fuzzy control charts work with the uncertainty that exists in the data. Also, the fuzzy control charts investigate the random variations found between the samples. In modern industries, productivity is often of different designs and a small volume that depends on the market need for demand (short-run production) implemented in the same type of machines to the production units. In such cases, it is difficult to determine the contr
... Show MoreAbstract A descriptive study using evaluation technique was carried at the health organizations concerning STIs/HIV/AIDS, mainly the AIDS Researches and Studies Center in Baghdad and many of the AIDS sections in the Health Directorates in the Governorates throughout the period of May 15th , 2003 through September 30th, 2003( to describe the surveillance system for the period 1993 through 2002). The study aimed to describe the STIs/HIV/AIDS surveillance system in Iraq. System evaluation questionnaire was adopted from WHO and developed for the purpose of this study. Content validity of questionnaire was establis
Knowing the nature of the relationship in federal systems lies in studying the political, social, economic and cultural forces, for their role in laying the foundations and the federal system. No matter how important the pillars of that system are, and through this research, we will learn how the political elites were able to crystallize this unique system, until it became one of the political systems that some countries seek to copy and apply its experience.
This study was concerned with the adsorption of Toluene ,0·
nitro Toluene and 2,4.dinitro Toluene on The surface of kaolin clay.
The adsorption isotherms were of types( S3,S4 ) according to Giles classification and were in a good correlation with Freundlich equation in the range of cuncenlraliuns studied. The re5ult indicated that adsorption capacity increase with the increase of equilibrium concentration. The effect of the nwnber of substituted nitro groups in the adsorption extent of toluene was found to decrease in the following order:·
Toluene > 2,4-dinitro toluene > 0-nitro toluene
Adsorption on kaolin surface were examined as afunction
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