Off-nucleus isotropic magnetic shielding (σiso(r)) and multi-points nucleus independent chemical shift (NICS(0-2 Å)) index were utilized to find the impacts of the isomerization of gas-phase furfuraldehyde (FD) on bonding and aromaticity of FD. Multidimensional (1D to 3D) grids of ghost atoms (bqs) were used as local magnetic probes to evaluate σiso(r) through gauge-including atomic orbitals (GIAO) at density functional theory (DFT) and B3LYP functional/6-311+G(d,p) basis set level of theory. 1D σiso(r) responses along each bond of FD were examined. Also, a σiso(r) 2D-scan was performed to obtain σiso(r) behavior at vertical heights of 0–1 Å above the FD plane in its cis, transition state (TS) and trans forms. New techniques for evaluating 2D σiso(r) cross-sections are also included. Our findings showed that bonds in cyclic and acyclic parts of FD are dissimilar. Unlike the C−O bond of furanyl, the C=O bond of the formyl group is magnetically different. C−C and C−H bonds in furanyl are found similar to those in aromatic rings. A unique σiso(r) trend was observed for the C2−C6 bond during FD isomerization. Based on NICS(0-2 Å) values, the degree of aromaticity follows the order of cis FD
Inelastic longitudinal electron scattering form factors for second
excited state C42 in 42Ti nucleus have been calculated using shell
model theory. Fp shell model space with configuration (1f7/2 2p3/2
1f5/2 2p1/2) has been adopted in order to distribute the valence
particles (protons and neutrons) outside an inert core 40Ca. Modern
model space effective interactions like FPD6 and GXPF1 have been
used to generate model space vectors and harmonic oscillator wave
function as a single particle wave function. Discarder space (core
orbits + higher orbits) has been included in (core polarization effect)
as a first order correction in microscopic theory to measure the
interested multipole form factors via the model
New heterocyclic derivatives of quinoline are reported. Reaction of quinoline-2-thiol 4 with hydrazine hydrate gave 2-hydrazionoquinoline 5. Treatment of 5 with CS2 in pyridine afforded 1,2,4-triazolo-[4,3-a]- quinolin-1-2H-thione 6, whereas the reaction of 5 with carboxylic acids namely formic acid or acetic acid, yielded the 1,2,4-triazol-[4,3-a]-quinolin 7 or 5-methyl-1,2,4-triazolo [4,3-a]-quinoline 8 through ring closure. Diazotization of 5 under acidic conditions produced the fused tetrazole compound 9, tetrzolo-[1,5-a]- quinoline. Moreover, treatment of 5 with active methlyene compounds gave two pyrazole derivatives 10 and 11. Azomethines 12a-e were prepared through condensation of 5 with aromatic aldehydes or ketones.
Background: This study aimed to determine the value of Beta angle for a sample of Iraqi adults with class I skeletal and dental relations and to verify the existence of sexual dimorphism and to find out the relation between this angle and other craniofacial measurements. Materials and Methods: Sixty dental students (23 males and 37 females) with an age ranged between 20-31 years old and having class I skeletal and dental relations were chosen for this study. Each student was subjected to clinical examination and digital true lateral cephalometric radiograph. The radiographs were analyzed using AutoCAD 2007 computer program to measure the angular and linear variables. Descriptive statistics were obtained for the measurements for both genders
... Show MoreIn this study the isomerization of desulfuerized light Iraqi petroleum naphtha (Al-Dura Refinery) with boiling point range of 37 to 124 °C , 80.5 API specific gravity and 68.2 octane number has been investigated. Two types of catalysts were prepared (Pt/HX and Pt/SrX) by impregnation of 0.8 wt% Pt on l 3X-zeolite. The catalyst activity and selectivity toward isomerization, and catalyst deactivation were investigated.
The isomerization unit consisted of a vertical tubular stainless steel reactor of 2 cm internal diameter, 3 cm external diameter and 68 cm height. The operating pressure was atmospheric for all experimental runs. The liquid flow of lightnaphtha was 0.4 Uh, and the catalyst weight was 50 gm, H/
... Show MoreHydroisomerization of Iraqi light naphtha was studied on prepared Ni-Pt/H-mordenite catalyst at a temperature range of 220-300°C, hydrogen to hydrocarbon molar ratio of 3.7, liquid hourly space velocity (LHSV) 1 hr-1 and at atmospheric pressure.
The result shows that the hydrisomerization of light naphtha increases with the increase in reaction temperature at constant LHSV. However, above 270 0C the isomers formation decreases and the reaction is shifted towards the hydrocracking reaction, a higher octane number of naphtha was formed at 270 °C.
Shell model and Hartree-Fock calculations have been adopted to study the elastic and inelastic electron scattering form factors for 25Mg nucleus. The wave functions for this nucleus have been utilized from the shell model using USDA two-body effective interaction for this nucleus with the sd shell model space. On the other hand, the SkXcsb Skyrme parameterization has been used within the Hartree-Fock method to get the single-particle potential which is used to calculate the single-particle matrix elements. The calculated form factors have been compared with available experimental data.
This paper presents ABAQUS simulations of fully encased composite columns, aiming to examine the behavior of a composite column system under different load conditions, namely concentric, eccentric with 25 mm eccentricity, and flexural loading. The numerical results are validated with the experimental results obtained for columns subjected to static loads. A new loading condition with a 50 mm eccentricity is simulated to obtain additional data points for constructing the interaction diagram of load-moment curves, in an attempt to investigate the load-moment behavior for a reference column with a steel I-section and a column with a GFRP I-section. The result comparison shows that the experimental data align closely with the simulation
... Show MoreBackground: The size of the nasopharyngeal airway was believed to have an important role in the development of the dentofacial structure. This study was carried out to test the relation between the nasopharyngeal dimensions with some dento-cranial measurements in class I and II jaw relationship. Materials and Methods: This study was done on 60 subjects (30 males and 30 females) at age range 18-25 years. Cephalometric radiograph has been taken to each subject and the measurements were recorded. The sample was divided into two groups, class I skeletal relationship (15 males and 15 females) and class II skeletal relationship (15 males and 15 females). Comparisons between the different study groups were undertaken. Results: In class I skeletal
... Show MoreIn this present paper , a special model was built to govern the equations of two dimensional peristaltic transport to nanofluid flow of a heat source in a tapered considered in an asymmetric channel. The equations of dimensionless temperature concentration are analytical solve under assumption slow Reynolds number and long wave length. Furthermore, the results that receive by expressing the maximum pressure rise communicates increased in case of non-Newtonian fluid when equated with Newtonian fluid. Finally, MATHEMATICA 11 program has been used to solve such system after obtaining the initial conditions. Most of the results of drawing for many are obtained via above program .