The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.
Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S
... Show MoreSemiconductor-based metal oxide gas detector of five mixed from zinc chloride Z and tin chloride S salts Z:S ratio 0, 25, 50, 75 and 100% were fabricated on glass substrate by a spray pyrolysis technique. With thickness were about 0.2 ±0.05 μm using water soluble as precursors at a glass substrate temperature 500 ºC±5, 0.05 M, and their gas sensing properties toward CH4, LPG and H2S gas at different concentration (10, 100, 1000 ppm) in air were investigated at room temperature which related with the petroleum refining industry.
Furthermore structural and morphology properties were scrutinize. Results shows that the mixing ratio affect the composition of formative oxides were (ZnO, Zn2SnO4, Zn2SnO4+ZnSnO3, ZnSnO3, SnO2) ratios ment
MRSA is one of the major pathogens in hospitals and the community, which have the ability to produce biofilm as a virulence factor, the impact of chalcone on biofilm formation, the synergism effect of chalcone and antibiotic in both in vitro and in vivo experiments, the gene expression of virulence genes (srtA, fnbA, fnbB) before and after treatment of it on MRSA biofilm cells in vitro, all these were the prime aims of this study. Chalcone at MBIC (20 μg/ml), significantly reduced the biofilm formation to 21.45% and at sub MBIC (15 μg/ml) to 36.58 %. While, Chalcone at MIC(5 μg/ml) reduced MRSA planktonic cells to 49.61%. Susceptibility of MRSA isolates against eight antibiotics showed that all isolates were sensitive to vancomycin and n
... Show MoreIn the present work a modification was made on three equations to represent the
experiment data which results for Iraqi petroleum and natural asphalt. The equations
have been developed for estimating the chemical composition and physical properties
of asphalt cement at different temperature and aging time. The standard deviations of
all equations were calculated.
The modified correlation related to the aging time and temperature with penetration
index and durability index of aged petroleum and natural asphalts were developed.
The first equation represents the relationship between the durability index with aging
time and temperature.
loge(DI)=a1+0.0123(2loge T
... Show MoreThe electrical properties of the AlNiCo thin films with thickness (1000oA) deposited on glass substrates using Ion – Beam sputtering (IBS) technique under vacuum <10-6 torr have been studied . Also it studied the effect of annealing temperature from this films , It is found that the effective energy decrease with increase of temperature and the conductivity decrease with increase temperature 323oK but after this degree the conductivity increasing .
The idea of this research is based on presenting a study specialized with the rules and bases of the Iraqi methodological music composition of the Symphony Orchestra according to the construction of the musical compositions of great forms and which are characterized by the melody difference and variation within their musical fabric according to the method of distributing the instruments and their types within the orchestra. The researcher has been interested in studying this building based on what is written for him according to the stringed instruments arc instruments and bass, which is represented by the cello and the contrabass. It is possible through the analysis of the melody structure features of these instruments and the melody re
... Show MoreNeonatal sepsis refers to the bacterial bloodstream infections of the newborn during the neonatal period as usually the first twenty-eight days of life. The current study was done in the laboratories of AL-Batool Teaching Hospital for Gynecology and Pediatrics in Baqubah, Diyala Governorate, including 140 blood specimens collected from the neonates admitted to the hospital with suspected sepsis, the ages of the both groups was ranged from 1 day to 28 days. Out of the total cultured samples, 32.14% (45 of 140) were positive and 67.86% (95 of 140) were negative blood culture. 45 of 140 samples were negative to the blood culture chosen as control group. The results showed highest isolates were Coagulase Negative Staphylococcus (CoNS) 19 (42.2%
... Show MoreThis research has come out with that strategies made by Porter as generally strategies applicable to any size and type of economic units cannot be applied to many of the economic units in the world in generally and in Iraq especially not a lot of economic units have the resources and competencies that enable them to provide a unique product of its kind in the minds of customers and then adopt a differentiation strategy and not a lot of economic units have the resources and competencies that make them the cost leader. Differentiators and cost leaders are minority in the world while not differentiators and not cost leaders are majority in the world.
The economic units are not differentiators and not c
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