The activation and reaction energies of the C-C and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The C-C bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡C- acetylenic fragments. The activation energy values of the C-C reactions are greater than 190.00 kcal/mol for all bonds, those for the C-H bonds are greater than 160.00 kcal/mol. The reaction energy values for the C-C bonds range between 56.497 to 191.503 kcal/mol. As for the C-H cleavage reactions the activation energies range from 163.535 to 165.116 kcal/mol, the reaction energies are nearly constant, 117.500kcal/mol. The geometries of the transition states and reaction products are discussed too.
t. The current study was conducted on the umbilical cord blood of newborns in the Banks Hospital in Baghdad, Diyala, and Khalis in Diyala, where the study included 90 samples of blood, and samples were collected for the period from the 1st of October;2020 to The first of February;2021 AD, where the study included measuring levels of interleukin-6;Adiponectin,glucose and bilirubin in the blood, comparison study between the study variables with the child's weight (greater than 3 kg),(less or equal 3 kg),the mother's age (greater than 25 years, less or equal to 25 years),the sex of the child (male, female).The results of our study showed that there were no significant differences between the variables of the current study between the two sex
... Show MoreIn this research, the size strain plot method was used to estimate the particle size and lattice strain of CaTiO3 nanoparticles. The SSP method was developed to calculate new variables, namely stress, and strain energy, and the results were crystallite size (44.7181794 nm) lattice strain (0.001211), This method has been modified to calculate new variables such as stress and its value (184.3046308X10-3Mpa) and strain energy and its value (1.115833287X10-6 KJm-3).
Security reflects a permanent and complex movement that complies with international and societal needs and developments in all its dimensions, interactions and levels. To constitute a universal demand for all States, communities and individuals. The question of security is one of the most important motivations and motivations that govern the behavior, and even the objectives of those societies and States. These groups or individuals have always sought to avoid fear and harm, and to provide stability, safety and security. In the light of this, security studies have been among the important fields of study in the field of international and strategic relations. The field witnessed many theoretical efforts, from the traditional perspective,
... Show MoreAfter its 35-year occupation of Japan and the US occupation, Korea has set its sights on a long-term goal of building its country and establishing its foundations, unobtrusive and unchecked by the problems and wars that have stood in the way of its goal, surpassing all odds and achieving the best results. The most powerful Asian and global economies, which gained the respect of the world and its appreciation of the experience has become referred to as boys
The research problem boils question is there in Riyadh organizational climate that enables them to do their work properly and whether there are differences between the government and private Riyadh depending on the organizational climate has sought Find measure: 1 regulatory climate for kindergarten 2. The difference between government and private Riyadh depending on the organizational climate. Limited research on the (200) parameter of the Riyadh government and private parameters for the year (20,142,015) In order to achieve the research objectives the researchers built a regulatory climate in accordance with the scientific steps to build a psychological scales measure After the formulation of climate regulation paragraphs of the (30) p
... Show MoreThe increased applications of technology in the field of architecture, especially digital technology and aspects of automation, have made a major impact on various aspects of local architecture, especially the traditional ones. As these technologies have succeeded in integrating many technological applications in many traditional and heritage buildings and taking them to more complex uses. And included in it characteristics that were not contained, therefore the research problem was concentrated in the absence of a holistic view of the role of the aspects of automation as a technological and design effect and its mutual effects on traditional buildings (especially the traditional Bagh
أن التطور العلمي الحاصل فيما يخص المجال الرياضي أرسى آفاق جديدة لمواكبة التطور الكبير في مجا ل الألعاب والفعاليات الرياضية المختلفة ,و أن تحقيق النتائج الجيدة في فعاليات العاب القوى بشكل عام والثلاثية بشكل خاص في التدريب الرياضي يتطلب إتباع الأساليب العلمية الدقيقة والموضوعية بشكل سليم ومخطط له،فضلا عنة تطبيق نظريات ومنحى جديد لمواكبة الاتجاهات الحديثة في تحقيق النتائج الجيدة للوصول إلى المستويات العالية
... Show More4-Amino-N-(5-methyl-isaxazol-3-yl)-benzenesulfonamide, a new azo (LH) ligand, was synthesized by reacting the diazonium salt of Sulfamethoxazole with coupling compound 3-amino phenol. Spectroscopic techniques (UV-Vis, FTIR, 1H &13C-NMR, and LC-Mass) as well as micro elemental analyses (C.H.N.O) and TGA and SDC were used to identify the azo ligand. Complexes of (Zn(II), Cr(III), Cu(II) and VO(II)) were produced and characterized by atomic absorption, elemental microanalysis, infrared, LC-Mass, TGA, DSC and UV-Vis spectral techniques, as well as conductivity and magnetic quantifications. All the complexes had a 1:2 metal-ligand ratio, and non-electrolytes at all complexes and tetrahedral geometry suggested except Cr-complex, which demonstrate
... Show More1-(4-amino-3-(benzo[d]thiazol-2-yldiazenyl)phenyl)ethanone has been synthezied by reaction the diazonium salt of 2-aminobenzothiazole with 4-aminoacetophenone. Specroscopic studies ( FTIR,UV-Vis, 1H and 13CNMR) and microelemental analysis (C.H.N.S.O) are use to identified of the azo ligand. Metal chelates of some transition metals were performed as well depicted. Complexes were identified using atomic absorption of flame, elemental analysis, infrared and UV-Vis spectral process as well conductivity and magnetic quantifications. Nature of compounds produced have been studied followed the mole ratio and continuous contrast methods, Beer's law followed during a concentration scope (1×10-4 - 3×10-4 mol/L). height molar absorbtivity of compoun
... Show More