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.
A paraffin wax and copper foam matrix were used as a thermal energy storage material in the double passes air solar chimney (SC) collector to get ventilation effect through daytime and after sunset. Air SC collector was installed in the south wall of an insulated test room and tested with different working angles (30o, 45o and 60o). Different SC types were used; single pass, double passes flat plate collector and double pass thermal energy storage box collector (TESB). A computational model based on the finite volume method for transient tw dimensional domains was carried out to describe the heat transfer and storage in the thermal energy storage material of collector. Also, equivalent specific heat metho
... Show MoreThe alfalfa plant, after harvesting, was washed, dried, and grinded to get fine powder used in water treatment. We used the alfalfa plant with ethanol to make the alcoholic extract characterized by using (GC-Mass, FTIR, and UV) spectroscopy to determine active compounds. Alcoholic extract was used to prepare zinc nanoparticles. We characterized Zinc nanoparticles using (FTIR, UV, SEM, EDX Zeta potential, XRD, AFM). Zinc nanoparticle with Alfalfa extract and alfalfa powder were used in the treatment of water polluted with inorganic elements such as Cr, Mn, Fe, Cu, Cd, Ag by (Batch processing). The batch process with using alfalfa powder gets treated with Pb (51.45%), which is the highest percentage of treatment. Mn (13.18%), which is the
... Show MoreType 2 diabetes mellitus which abbreviate as T2DM is a complex endocrine and metabolic disorder arisingfrom genetic and environmental factors interaction which in turn induce various degrees of insulin functionalalteration on peripheral tissues. Globally, T2DM has develop into a public health problem. Therefore, Thestudy included (75) patients(37 female and 38 males) suffering from T2DM who visit al-kadhimiya teachinghospital with age range 20-80 years and (70) as healthy controls with age range 20-70 years. All studiedgroups were evaluated CMV IgG by ELISA,B. urea, S. Creatinine, cholesterol and triglyceride the resultsshowed that B.urea, S.creatinine and serum cholesterol showed a non-significant differences between studiedgroup,
... Show Moreحضر الليكاند (L) 1-فنيل-3-بردين-2-يل مثيل-ثايويوريا من تفاعل 2-أمينو مثيل بردين مع فنيل ايزوثايوسيانيت وبنسبة 1: 1 وشخص الليكاند بواسطة التحليل الدقيق للعناصر (C, H, N), الأشعة تحت الحمراء، الأشعة فوق البنفسجية–المرئية وطيف الرنين النووي المغناطيسي كما حضرت وشخصت معقدات أملاح بعض ايونات العناصر الثنائية التكافؤ (Co, Ni, Cu, Cd and Hg). استخدمت تقنية الأشعة تحت الحمراء، الأشعه فوق البنفسجية-المرئية, التوصيلية الكهربائية و الا
... Show MoreFive novel nickel, iron, cobalt, copper, and mercury complexes were synthesized from tetraazamacrocyclic Schiff base ligand (L), which were derived from 3-(4-(dimethyl amino) benzylidene) pentane-2,4-dione and 1,2- diaminocyclohexane in a 2:2 molar ratio. Many physico-chemical and spectroscopic techniques, including melting point, 1HNMR, 13CNMR, elemental analysis, molar conductance, magnetic susceptibility, UV-Vis, FT-IR, and thermogravimetric analysis (TGA), were used to characterize the Schiff base ligand and all metal complexes. The octahedral geometry of all the complexes [MLCl2] is confirmed by spectroscopic analyses. All substances' biological properties, such as their in vitro antioxidant activity or level of free radical scavenging
... Show MoreMaintaining the quality of apricot fruits during storage is not an easy task due to the changes in their physical and chemical properties, so it is necessary to use less expensive, easy to apply, environmentally friendly, and safer preservatives to maintain the nutritional value of apricot. The damage to some fruits during storage can be a source of infection, which leads to the damage of healthy fruits more quickly, which requires building an intelligent model to detect damaged fruits. The aim of the research is to study the effect of immersing apricots in lemon juice once and sugar-water solution again on the quality properties of apricots, including sweetness, color, hardness, and water content. On the other hand, the YOLOv7 algorithm wa
... Show MoreLiquid – liquid interface reaction is the method for
preparation nanoparticles (NP'S) which depend on the super
saturation of ions that provide by using the system that consist from
toluene and water, the first one is above the second to obtain
nanoparticles (NP's) CdS at the interface separated between these
two immiscible liquid. The structure properties were characterized by
XRD-diffraction and transmission electron microscopy.
The crystalline size estimate from X-ray diffraction pattern
using Scherer equation to be about 7nm,and by TEM analysis give us
that ananosize is about 5 nm which give a strong comparable with
Bohr radius. Photoluminescence analysis give two emission peak,
the first one around