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.
Background The escalating global concern over increased body weight in adolescents, coupled with the rising rates of adolescent pregnancy worldwide, presents a significant challenge to healthcare systems. We plan to identify the maternal and neonatal consequences associated with pre-pregnancy overweight in adolescent women. Methods Throughout five years, all singleton adolescent pregnant women with pre-pregnancy self-reported body mass index (BMI) of 18.5– ≤ 29.9 were involved during the first-trimester visit. Two groups were generated: overweight and appropriate-weight (BMI 25–29.9 and 18.5–24.9, respectively). Obstetric and neonatal outcomes were observed prospectively and statistically adjusted for the confounding factors.
... Show MoreThe artistic signature of calligraphers has been regarded as a significant aspect of Arabic calligraphy since its inception. As the art form evolved and acquired an aesthetic dimension, the artistic signature became an integral part of this dimension. The calligrapher failed to include his name on the frames, a practice that has become customary among calligraphers nowadays. This tradition allowed to trace the evolution of Arabic calligraphy and identify certain gaps in the calligraphy composition. Additionally, the inclusion of calligrapher's name contributes to the achievement of visual balance within the calligraphy composition, signifying consistency or formal separation. The current study concentrated to investigate the aesthet
... Show MoreCharge multipole Coulomb scattering form factors in 48Ca nucleus have been reproduced utilizing the theory of nuclear shell. The efficient two-body nuclear potential fpbm is considered to construct the-spin orbit term LS vectors with Harmonic Oscillator HO potential as a wave function of single particle in Fp shell. Discarded spaces ( core + higher configuration) are taken into account through the Core polarization effect by model space with accurate two-body potential of Gogny to interact the LS operating particles with the discarded space pair ( particle-hole) with energy of excitation equal to 2ћω. Gogny interaction has been selected as it had succeeded in nuclear shell theory. The computed results were compared with th
... Show MoreIn this paper, mesoscale modeling is performed to simulate and understand fracture behavior of two concrete composites: cement and asphalt concrete using disk-shaped compact tension (DCT) tests. Mesoscale models are used as alternative to macroscale models to obtain better realistic behavior of composite and heterogeneous materials such as cement and asphalt concrete. In mesoscale models, aggregate and matrix are represented as distinct materials and each material has its characteristic properties. Disk-shaped compact tension test is used to obtain tensile strength and fracture energy of materials. This test can be used as a better alternative to other tests such as three points bending tests because it is more convenient for both field and
... Show MoreProfiles of indignation and indiscretion in pre-Islamic poetry
Were not experience Khalil Hawi capillary module as presented or routine in the format
of the implications , but was saturated transitions quality that targeted built by visionary and
mechanisms expressive , Valgosaidp when the container is a clash between two worlds world
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between worlds , and in the midst of those caesarean section exhausted poet in touch his tools
and visions , and this is why the poetry Hawi toward westernization expressive as a result of
the conflict concepts chronic , be sure to researcher not engaged in the overall qualitative
changes in the structure and content, but the goal Acetknah level that qualit
The policy issue in all countries of the world is concerned with government and research because it has the ability to reveal many of the problems facing the state and its organizational and scientific capabilities in the development of solutions and appropriate treatments that go beyond random and improvisational reactions, As a result of this interest, many studies have attempted to conceptualize and academicism it. The concept of public policy has been linked to various aspects of social life such as social, economic, educational, agricultural or other aspects. Public policy, regardless of its meaning or its relation to aspects of life, refers to the systematic thinking that directs the behavior and actions of the state, organization
... Show MoreThe main aim of conducting this research is to identify the applications of Smart libraries in the Arab world. The Researcher relied on the documentary and Survey approach to collect information and data through the Internet, and to get to know these libraries. Then the Research came in three sections dealing with the first topic: The general framework of the study. The second topic deals with: introducing Smart libraries and indicating their types and characteristics. The Third topic dealt with the requirements of Smart libraries'application by identifying the basic components of it (Smart building, Smart Librarian , Smart devices, systems and software, Smart information sources,and Smart beneficiaries), and dealt with Smart libraries appl
... Show MoreSince its inception, the theatrical performance has been based on the principle of permanence, continuity, renewal and innovation in the structure of its visual elements. These innovations and the effectiveness of continuity cannot be achieved without searching for everything that is new and different at the level (form and content) in order to create an image with innovative and effective features in the theatrical discourse, and from Among the elements of the theatrical performance (theatrical costumes) that have been subject to variation since the beginning of the theater until now, and for this purpose, the current research was conducted with the question of the research problem: What are the variations of costumes in the contemporar
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