PM3 and DFT (6-311G/ B3LYP) level calculations were carried out for the 5Radialene molecule, which is exhibit D5h symmetry. The obtained equilibrium geometry was applied for the calculation of all 3N−6 vibration frequencies, and for the analysis of its normal coordinates and symmetry species, in addition to some physical properties such as heat of formation, total energy, dipole moment and energy difference of HOMO and LUMO levels (ΔELUMO-HOMO), using Gaussian-03 program. The so calculated frequencies according to DFT (6-311G/ B3LYP) fall in the ranges;
CH2 str. (3016-3098 cm-1), C=C str. (1662-1709cm-1), ring (C-C str.) (1268-1464 cm-1). δCH2 (890-1317cm-1), (δCCC) (562-631cm-1), γCH2 (738-946cm-1) and γring (γCCC) (14-805cm-1), and according to PM3 fall in the ranges;
CH2 str. (3124-3138cm-1), C=C str. (1873-1939cm-1), ring str. (C-C str.) (1289-1430cm-1). δCH2 (946-1503cm-1), (δCCC) (549-777cm-1), γCH2 (673-1007cm-1) and γring (γCCC) (54-785cm-1).
Other interesting correlations were also be obtained for the frequencies of similar vibrations. Distribution of electronic charge density on atoms of 5Radialene molecule were also calculated and studied.
In order to achieve overall balance in the economy to be achieved in different markets and at one time (market commodity, monetary and labor market and the balance of payments and public budget), did not provide yet a model from which to determine the overall balance in the economy and the difficulty of finding the inter-relationship between all these markets and put them applied in the form of allowing the identification of balance in all markets at once.
One of the best models that have dealt with this subject is a model
(LM-BP-IS), who teaches balance in the commodity market and money market and balance of payments and the importance of this issue This research tries to shed light on the reality
Abstract
Multivariate GARCH Models take several forms , the most important DCC dynamic conditional correlation, and CCC constant conditional correlation , The Purpose of this research is the Comparison for both Models.Using three financial time series which is a series of daily Iraqi dinar exchange rate indollar, Global daily Oil price in dollar and Global daily gold price in dollarfor the period from 01/01/2014 till 01/01/2016, Where it has been transferred to the three time series returns to get the Stationarity, some tests were conducted including Ljung-Box , JarqueBera , Multivariate ARCH to Returns Series and Residuals Series for both models In Comparison
... Show MoreA theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were st
... Show MoreThe study has tackled three important variables on the strategic and organizational level, that are : (Administrative skill, strategic Entrepreneurship and organizational flexibility). Through the statistical analysis is, the research hers have sought to identify the relation among them. The study has been applied on a sample of (44) private banks in Iraq. A questionnaire, which has been designed according to a number of international standards, has been used. It's made of (29) items that cover the three variables to test their hypotheses. A number of statistical tools have been used A number of conclusion have been reached and recommendations have also been suggested.
The health care provided by health institutions and all kinds suffers from many problems, and since the health services provided are related to human life, it is necessary to shed light on this activity and identify the causes of these problems. This research aims to Definition of health institutions (hospitals) Performance audit of these institutions according to the latest indicators, which are the standards of health accreditation for hospitals, specifically the basic standards issued by the Health Care Accreditation Council (HCAC) to reach the level of performance and Knowledge of Constraints that lead to in an acceptable manner consistent with the approved standards. In theoretical and practical study, a number of conclusions were r
... Show MoreOur study comes up to clarify the role of television in spreading the culture of violence with a child. This study represents one of the important studies that have tried to highlight the impact of these programmes, particularly cartoons, on the child's behaviors, actions and acquired habits.Violence considers a common phenomenon among the people, as the role of the media, particularly TV has a vital role due to its properties, characteristics and its significant impact on different segments and groups in society and in children particularly through exposure to programmes of films.The results of the study have been affected by the rising proportion of females to males, and that the contribution of real life has a big role in the child ac
... Show MoreEnvironmental Tax is deemed as one of the most important tools that can be used to eliminate the problem of oil –based environment pollution resulted out of oil products processes and this has been significantly approved by the experience in those leading countries in the field of protecting the environment against pollution whereas oil-producing countries which are rather awkward in maintaining the environment such as Iraq , suffer from notorious environmental effects pertaining to oil product processes.
The problem of the research is represented the increased and constant rise in the volume of the environmental pollutants resulted from the processes managed by the intern
... Show MoreThe paper tackles two topics. The first is about the term "Ремейк" which is very common in contemporary Russian literature; it has counterparts such as " Обработка" and " Переделка", where these two may indicate any of the following meanings (remake, reformulate, rewrite, treatment, modification, change). It has been shown that this term does not have a stable definition. Also, the role of this term in literary studies has been mentioned along with how it has come to its peak of use in post-modern literature.
The second is that I have taken a sample of well-known works in Russian literature " On the Eve, On the Eve " by the contemporary Russian writer YevgueniBobov, and shown the effort of the writer
... Show MorePraise be to God, Lord of the Worlds, and prayers and peace be upon the Master of Messengers and his family and companions.
The study of the jurisprudential opinions of scholars, their choices, or their weightings, sheds light on the approach they followed in their choices, and reveals the originality of the scholar or his influence on those who preceded him from among the scholars.
And the commentators of the noble hadith of the Prophet have their important contributions in this aspect, as they undertake the task of explaining the noble hadith, the second source of legislation
Contemporary commentators have their share in the service of the honorable hadith, and the statement of their choices and preferences, and am
... Show MoreThe adsorption ability of Iraqi initiated calcined granulated montmorillonite to adsorb Symmetrical Schiff Base Ligand 4,4’-[hydrazine-1, 2-diylidenebis (methan-1-yl-1-ylidene)) bis (2-methoxyphenol)] derived from condensation reaction of hydrazine hydrate and 4-hydroxy-3-methoxybenzaldehyde, from aqueous solutions has been investigated through columnar method.The ligand (H2L) adsorption found to be dependent on adsorbent dosage, initial concentration and contact time.All columnar experiments were carried out at three different pH values (5.5, 7and 8) using buffer solutions at flow rate of (3 drops/ min.),at room temperature (25±2)°C. The experimental isotherm data were analyzed using Langmuir, Freundlich and Temkin equations. The monol
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