This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.
The seed propagation is the predominant method of Echinacea propagation, which has been criticized for its time-consuming control over the separation factor and the uncertainty of pathogen-free plants produced by this method. The technology of tissue culture has provided multiple opportunities for the production of secondary metabolites continuously without being restricted to a specific season, due to the possibility of controlling the environmental conditions and the components of the nutrient medium needed by the plant. This study was conducted to investigate the effects of salicylic acid as elicitor and tyrosine as precursor on propagation and some secondary compounds production in coneflower in vitro. The result showed the superiori
... Show MoreAll new compounds synthesized by many reactions starting from a product the compounds [I]a,b from reaction of 3-phenylenediamine or 4-phenylenediamine with chloroacetyl chloride, then the compounds [I]a,b reacted with potassium thiocyanate to yield compounds [II]a,b. While the compounds[III]a,b yield from reacted the compounds [I]a,b with sodium azide then the compounds [III]a,b reacted 1,3-dipolar cycloaddition reaction with acrylic acid to give compounds [IV]a,b and the later compounds reacted with phenylene diamine to product benzimidazole compounds [V]a,b . In addition to synthesized acid chloride compounds [VI]a,b by reacted the compounds [IV]a,b with thionyl chloride .Finally reacted the compounds [VI]a,b with different aromatic amine
... Show MoreIn this study, composite materials were prepared using unsaturated polyester resin as binder with two types of fillers (sawdust and chopped reeds). The molding method is used to prepare sheets of UPE / sawdust composite and UPE / chopped reeds composite. The mechanical properties were studied including flexural strength and Young's modulus for the samples at normal conditions (N.C). The Commercial wood, UPE and its composite samples were immersed in water for about 30 days to find the weight gain (Mt%) of water for the samples, also to find the effect of water on their flexural strength and Young's modulus. The results showed that the samples of UPE / chopped reeds composite gained highest values of flexural strength (24.
... Show MoreThe pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi
... Show MoreA quantum mechanical description of the dynamics of non-adiabatic electron transfer in metal/semiconductor interfaces can be achieved using simplified models of the system. For this system we can suppose two localized quantum states donor state |D› and acceptor state |A› respectively. Expression of rate constant of electron transfer for metal/semiconductor system derived upon quantum mechanical model and perturbation theory for transition between |ð·âŒª and |ð´âŒª state when the coupling matrix element coefficient is smaller than 0.025eV. The rate of electron transfer for Au/ ZnSe and Au/ZnS interface systems is evaluated with orientation free energy using a Matlap program. The
... Show MoreComparative Analysis of Economic Policy Stability between Monarchical and Republican Systems: A Theoretical Fundamental Research
The research aims to design an electronic program that allows users to assess the possibility of different practices for projects management professional according to the PMBOK methodology)) and using the requirements Data mentioned in the "knowledge and experience in project management Evaluation guide" issued by the professional Institute of project management According to the results of this program will be electronic The possible classification of project management in terms of both (proficiency_ perform tasks) as less than the desired level or within or above average in terms of best practices, and finally a number of recommendations to overcome the possible shortcomings. The most important is the need to enrich the service
... Show MoreThe research seeks to identify the comprehensive electronic banking system and the role of the auditor in light of the customer's application of electronic systems that depend on the Internet in providing its services, as a proposed audit program has been prepared in accordance with international auditing controls and standards based on the study of the customer's environment and the analysis of external and internal risks in the light of financial and non-financial indicators, the research reached a set of conclusions, most notably, increasing the dependence of banks on the comprehensive banking system for its ability to provide new and diverse banking services, The researcher suggested several recommendations, the most important of whi
... Show MoreTwo tetradentate ligands type (N2O2) and their complexes with CoII, NiII and ZnII ions were synthesized via two steps; in the first, the precursors W1 and W2 were synthesized from the reaction of 2,6-diamine pyridine or 2,4-diamine tolylene with 2,5-hexanedione respectively in a 2:1 mole ratio. In the second step the ligands [H2L1] and [H2L2] were prepared from the reaction of the two precursor’s with 2-hydroxy-1-naphthaldehyde in 1:2 mole ratio. Metal complexes were synthesized by the reaction of the ligands with equivalent amounts of the metal chloride. The prepared compounds were characterized with the
... Show MoreThis research aims to test the relationship between "relational leadership as an independent variable and organizational energy as a dependent variable. The current research variables are among the recent and important variables for the development of organizations, and for the purpose of explaining the relationship and influence between the variables, a set of goals has been formulated, including providing the interested and scientific and theoretical information explaining the nature of the variables The research, and the extent to which its causes are reflected in the research sample to increase the interest of the research organization’s organization and make it more appropriate to the required performance in light of a cha
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