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.
The research aims to form a clear theoretical philosophy and perceptions about strategic Entrepreneurship through the relationship between high Involvement management practices, the basis in creating that leadership and high-performance work systems as a support tool in achieving them according to the proposals (Hitt et al, 2011), in an attempt to generalize theoretical philosophy and put forward how to apply it within The Iraqi environment, and on this basis the problem of the current research was launched to bridge the knowledge gap between the previous proposals and the possibility of their application, aiming to identify the practices of high Involvement management and the possibility of high-performance work systems and thei
... Show MoreThe ground state properties including the density distributions of the neutrons, protons and matter as well as the corresponding root mean square (rms) radii of proton-rich halo candidates 8B, 12N, 23Al and 27P have been studied by the single particle Bear– Hodgson (BH) wave functions with the two-body model of (core+p). It is found that the rms radii of these proton-rich nuclei are reproduced well by this model and the radial wave functions describe the long tail of the proton and matter density distributions. These results indicate that this model achieves a suitable description of the possible halo structure. The plane wave Born approximation (PWBA) has been used to compute the elastic charge form factors.
In this research is estimated the function of reliability dynamic of multi state systems and their compounds and for three types of systems (serial, parallel, 2-out-of-3) and about two states (Failure and repair) depending on calculating the structur function allow to describing the behavior of
There are many tools and S/W systems to generate finite state automata, FSA, due to its importance in modeling and simulation and its wide variety of applications. However, no appropriate tool that can generate finite state automata, FSA, for DNA motif template due to the huge size of the motif template. In addition to the optional paths in the motif structure which are represented by the gap. These reasons lead to the unavailability of the specifications of the automata to be generated. This absence of specifications makes the generating process very difficult. This paper presents a novel algorithm to construct FSAs for DNA motif templates. This research is the first research presents the problem of generating FSAs for DNA motif temp
... Show MoreIn this work, the Whittaker wave functions were used to study the nuclear density distributions and elastic electron scattering charge form factors for proton-rich nuclei and their corresponding stable nuclei (10,8B, 13,9C, 14,12N and 19,17F). The parameters of Whittaker’s basis were fixed to generate the experimental values of available size radii. The Whittaker basis was connected to harmonic-oscillator basis through boundary condition at match point. The nuclear shell model was opted with pure configuration for all studied nuclei to compute aforementioned studied quantities except 10
Local communities are in need of self-resources so that they can perform their multiple functions which serve the objectives of the local development, and tax revenues are considered as important sources of their funding. However, despite the efforts of the state to reform the fiscal system and to improve the management in the local administration, tax collection can increase when the state adopts a more effective policy to combat tax evasion and tax fraud. Accordingly, this research aims to shed light on the role of local tax revenues in the local development. A set of conclusions are drawn; the most important one is that Algeria, in order to achieve local development, has taken a set of reforms, which are still valid until now. The mos
... Show More
The current research variables have received increasing attention in the recent period because they are one of the important issues affecting the future of organizations, as a result of the speed of environmental variables that have greatly affected organizations and for the purpose of explaining the relationships and links between research variables, as this research presents a test "the type and direction of the relationship between strategic foresight capabilities As an independent variable and green creativity "as a respondent variable. A set of questions has arisen about the basic research problem, including what is the nature and level of interest in the research variables (strategic foresight capabilities an
... Show MoreComputer simulations were carried out to investigate the dependence of the main perturbation parameters (Sun and Moon attractions, solar radiation pressure, atmosphere drag, and geopotential of Earth) on the orbital behavior of satellite. In this simulation, the Cowell method for accelerations technique was adopted, the equation of motion with perturbation was solved by 4th order Runge-Kutta method with step (1/50000) of period to obtain the state vectors for position and velocity. The results of this simulation have been compared with data that available on TLEs (NORD data in two line elements). The results of state vectors for satellites (Cartosat-2B, Gsat-14 an
In the cuurent article, the photophysical properties of 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione were investigated. The visible absorption bands at 527, 558 and 362 nm in propylene carbonate and the compound was found to be fluorescent in solution and in the plastic film with emission wavelengths between 550- 750 nm. The Stokes Shift of P.C., acetonitrile, diethyl ether, Tetrahydrofuran THF, cyclohexane, dibutyl ether, and dichloromethane DCM are 734, 836, 668, 601, 601, 719, and 804 cm-1 in respectively. The Stokes Shift Δ was less in THF and cyclohexane, than the solvents, which indicates that the energy loss is less between the excitation and fluorescence states. The
... Show More