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.
Abstract
The objective of this research is to analyze the relationship between the strategic planning for human resources and career path, and I have tested Search the Ministry of Health and some health centers headquarters in the Karkh district, that is applied in sample Consist of (45) Deputy Director, Head of Depts, Departmental Manager, and health center Manager.
Find interested in studying the two subjects are important and vital, at the level of organizations at the present time, namely the strategic planning of human resources and career path. To achieve the objectives of the research was designed Qusestionnair (31) items to collect Primary data. and collected t
... Show More1-Objective:- Polyphenols are biochemical compounds with antioxidant activity against differences diseases related to Lipid peroxidation such as diabetes mellitus. Polyphenols distributed widely in medical plants, the aim of the study is to extract and analyze some polyphenolic compounds from grape seeds and examine their effects on (STZ) induced diabetic mice. 2-Methods:- In the present study , a group of polyphenols has been extracted from Iraq
... Show MoreObjective : To assess the efficiency for some disinfectants against the microorganisms isolated from
the wards of newborn and premature babies in Educational Baghdad Hospital .
Methodology :This study had done from 1\8\2014 untile 1\9\2014, we had selected three types of
disinfectants ( Incidine , Bleach and Microbac Forte )which were used for disinfection in the wards of
newborn babies at Educational Baghdad Hospital to assess their effect against the microorganisms
isolated from these wards and study the mixed affect of these disinfectants againt same
microorganisms .
Results : The results of the present study showed that there is affect of the different concentrations of
the used disinfectants against the micro
The inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati
... Show MoreThe research aims to identify the factors affecting the customer and their impact desire for market share in a competitive market National Insurance Company, where he was after the tremendous developments that have taken place in the insurance sector, crowded markets, private companies and the intensified competition among those companies on one side and public sector companies, including national insurance company on the other hand, increased attention and study in a big way the customer and the factors influencing the desire. As the national insurance company ascertains its targets once the sale of insurance documents only, but by knowing the tendencies and aspirations of current and prospective customers a way that helps to strengthen
... Show MoreThe goals of endodontic preparation were to shape and clean the space of the root canal and remove microorganisms, affected dentin and pulp, the apical foramen and the canal curve should be protected from being transported during endodontic canal preparation. The aim of this study was to evaluate the curve straightening of curved root canals and apical transportation after preparation with four rotary systems. Forty mesial roots of the lower 1st molars teeth only the mesiobuccal canals were used, these roots were immersed into cold clear acrylic , the teeth roots divided into four groups according to rotary system used for preparation of the canals (ten roots for each group):. group I: ProTaper Next rotary system, group II: IRaCe Plus rotar
... Show MoreThe interactive websites are the interaction between the product and the user, and interactive design is based on the user interface for communication and how the interface responds to the user and how to help him to achieve his goals and enjoy the use of the interface. The interactive design is based on the design of interactive programs, i.e., programs that directly interact with the user, taking into account the different culture of the audience, the age group and many other factors. An example for the use of the user interface: Web designs, smartphone application designs and it even includes computer operating systems and electronic game interface. The interaction is the communication between the source and the receiver. The we
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