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.
Background: Rheumatoid arthritis (RA) is a chronic and systemic autoimmune disease that is characterized by severe synovial inflammation, cartilage erosion, bone loss, and generalized vasculopathy. Although the immunologic mechanism of RA is still unclear, it is now thought to be a primarily Th17-driven disease. Along with other factors, IL-23 stimulates the expansion of Th17 cells from naive CD4+ T cells.
Objective: The objective of this study is to assess the circulating levels of interleukin (IL)-23 in rheumatoid arthritis (RA) and determine the correlation between plasma/serum IL-23 levels and disease activity. So, we performed a systematic review with meta-analysis comparing
... Show MoreSince the end of World War II, the United States of America began to look at the Gulf States and Iraq due to the possession of huge quantities of oil, after taking the American oil depletion in order to tighten control over the oil of these countries, has pursued various means, political and military, in the framework of its strategy So that it could achieve this control, which focused on control of production and prices, for the conviction that those who control oil impose control over the political decision of the countries of the world.
The results of the analysis showed that there is a correlation between ISO 9001 and the competitive advantage, which shows that the implementation of ISO 9001 in the private colleges achieves a competitive advantage through its ability to employ the entrance of quality systems management according to ISO 9001, By focusing on improving the quality of its educational services in accordance with a clear and understandable policy for all and its ability to meet the expectations, expectations and wishes of students and beneficiaries, which leads to lower costs of operations compared to other colleges and achieve a higher level of reliability and quality and value of services provided and rapid respon
... Show Moreتعد صناعة السمنت في العراق من اقدم الصناعات الحديثة واكثرها تطورا وتقدما ومن اقواها تاثيرا في الاقتصاد القومي. واذ توفر في صناعة السمنت العراقي كافة المستلزمات الناجحة من حيث توفر المواد الاولية والخبرات الفنية والتقنية واسواق ثابتة وراسخة محليا وعالميا فقد كان من المفروض ان يتم التوسع في هذه الصناعة، وان التخطيط لهذه الصناعة امرا ضروريا خاصة وان مادة السمنت هي احدى اهم المواد الرئيسة التي يؤثر توفره
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Abstract
The use of modern scientific methods and techniques, is considered important topics to solve many of the problems which face some sector, including industrial, service and health. The researcher always intends to use modern methods characterized by accuracy, clarity and speed to reach the optimal solution and be easy at the same time in terms of understanding and application.
the research presented this comparison between the two methods of solution for linear fractional programming models which are linear transformation for Charnas & Cooper , and denominator function restriction method through applied on the oil heaters and gas cookers plant , where the show after reac
... Show MoreThe research aims to Applied Study in the nature of the impact of information asymmetry for brokerage firms in the common stock trading, The research included the theoretical concepts associated with each of the brokerage firms ,information asymmetry and common stock trading, It used the financial methods on the practical side of the information asymmetry for brokerage firms based in the sector as well as trading volume and spread for common stock , The community of the research included the Iraq Stock Exchange,the sample of research the companies listed which have been trading on its stock for the period August 2015 until December 2015 as well as brokerage firms
amounting to 47 brokerage firm. The resea
... Show MoreIn this paper, a new high-performance lossy compression technique based on DCT is proposed. The image is partitioned into blocks of a size of NxN (where N is multiple of 2), each block is categorized whether it is high frequency (uncorrelated block) or low frequency (correlated block) according to its spatial details, this done by calculating the energy of block by taking the absolute sum of differential pulse code modulation (DPCM) differences between pixels to determine the level of correlation by using a specified threshold value. The image blocks will be scanned and converted into 1D vectors using horizontal scan order. Then, 1D-DCT is applied for each vector to produce transform coefficients. The transformed coefficients will be qua
... Show MoreIn this paper we investigate the use of two types of local search methods (LSM), the Simulated Annealing (SA) and Particle Swarm Optimization (PSO), to solve the problems ( ) and . The results of the two LSMs are compared with the Branch and Bound method and good heuristic methods. This work shows the good performance of SA and PSO compared with the exact and heuristic methods in terms of best solutions and CPU time.
This search includes the preparation of Schiff base ligand (SB) from condensation primary amine with vanillin. The new ligand was diagnosed by spectroscopic methods as Mass, NMR, CHN and FTIR. Ligand complexes were mixed from new (SB) and Anthranillic acid (A) with five metal (II) chlorides. The preparation and diagnosis were conducted by FTIR, CHN, UV-visible, molar conductivity, atomic absorption and magnetic moment. The octahedral geometrical shape of the complexes was proposed. The ligands and their new complexes were screened with two different types of bacteria.
Smart cities have recently undergone a fundamental evolution that has greatly increased their potentials. In reality, recent advances in the Internet of Things (IoT) have created new opportunities by solving a number of critical issues that are allowing innovations for smart cities as well as the creation and computerization of cutting-edge services and applications for the many city partners. In order to further the development of smart cities toward compelling sharing and connection, this study will explore the information innovation in smart cities in light of the Internet of Things (IoT) and cloud computing (CC). IoT data is first collected in the context of smart cities. The data that is gathered is uniform. The Internet of Things,
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