The activation and reaction energies of the C-C and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The C-C bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡C- acetylenic fragments. The activation energy values of the C-C reactions are greater than 190.00 kcal/mol for all bonds, those for the C-H bonds are greater than 160.00 kcal/mol. The reaction energy values for the C-C bonds range between 56.497 to 191.503 kcal/mol. As for the C-H cleavage rea

The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II), [M(L)2Cl2], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) complexes, [M(L1)2Cl2], support experimental measurements, namely that (i) d5 [Mn(L1)2Cl2] is high spin with S = 5/2; (ii) d7 [Co(L1)2Cl2] has a spin state of S = 3/2, (iii) d8 [Ni(L1)2Cl2] has a spin state of S =

In this work, thiadiazole derivatives were prepared by taking advantage of active sites in (2-amino-5-mercapto-1, 3, 4-thiadiazole) as a starting material base. The main heterocyclic compounds (1, 3, 4-thiadiazole, oxazole) etc, 2-amino-5-mercapto-1,3,4-thiadiazole compound (1) was prepared by cyclic closure of thiosemicarbazide compound with anhydrous sodium carbonate and carbon disulfide. Oxidation of (1) via hydrogen peroxide, to have (2) which was treated with chloro acetyl chloride to get (3). Preparation of thiazole ring (4) was from reacting of (3) with thiourea. Synthesis of diazonium salts (5) from compound (4) using sodium nitrite and HCl. Compound (5) reacted with different ester compounds to prepare a new azo compounds (6–8).C

This work involves synthesis and characterization of some new 1, 3, 4-thiadiazole or pyrazoline derivatives heterocyclic containing indole ring. The new 2-amino-1, 3, 4-thiadiazole derivatives [IV] and [V] a, b were synthesized by cyclization reaction of 2-methyl-1H-indole-carbothiosemicarbazide [III] in H2SO4 acid or by reaction of indole-3-acetic acid or indole-3-butanoic acid with thiosemicarbazide in the presence of phosphorous oxychloride, respectively. Amide derivatives [VI]-[VIII] were synthesized by the reaction equimolar of 2-amino-1, 3, 4-thiadiazoles and (acetyl chloride, benzoyl chloride, anisoyl chloride and heptanoyl chloride) in DMF and pyridine as accepter. The new pyrazolone derivatives [XI] a, b were synthesized from heati

Elevated Interleukin-13 (IL-13) may play an important role in the pathophysiology of COVID-19, yet, the attenuated response did not notice across all severe cases. Susceptibility to asthma in specific populations is associated with several SNPs of multifunctional cytokines, such as IL-13, IL-31 and IL-33. This prospective case-control study is designed to investigate the extent of genetic susceptibility in subsets of Iraqi patients with COVID-19 by targeting the variants of interleukin IL-13rs20541 polymorphism in relation to disease susceptibility and severity of clinical presentation. One hundred samples were obtained from the throat, nasopharyngeal and nasal swabs enrolled in this study. Eighty samples of the throat, nasopharyngeal and

Antibiotic resistance is the capability of the strains to resist or protect themselves from the effects of an antibiotic. Such a resistance towards the current antimicrobials leads to the search of novel antimicrobials. Nanotechnology has been promising in different field of science and among it is the use of nanoparticles as antibacterial agents. The gastrointestinal tract seems to be the primary reservoir of uropathogenic E.coli (UPEC) in humans. UPEC strains harbour the urinary tract and cause urinary tract infection. They cause serious ailments in terms of humans. They develop resistance and increase their virulence by forming biofilms. They also show a remarkable locomotory movement with the aid of autoinducer controlled ge

Bladder dysfunction is one of the most common complications of diabetes, even exceeding nephropathy or peripheral neuropathy. Diabetic cystopathyaffects patients in both sexes, and its prevalence increases over time with diabetes; our concern is to evaluate the urodynamic findings of bladder dysfunction in diabetic patients.A cross sectional study conducted at Ghazi Al-Hariri Surgical specialized hospital during the period from the firsts of January 2018 to the end of Mar 2019, in which 118 diabetic patients (71 female and 47 male) with lower urinary tract symptoms were enrolled in the current study. The mean age (62±13) years old, 37.3% of patients presented with urgency as the main type of dysfunction. Diabetic cystopathy were fo

Background: The timing of eruption of permanent teeth is of considerable importance to the dental health planning for diagnostic, preventive and therapeutic measures for children and teenagers. The purposes of this study were to determine timing of maxillary and mandibular permanent teeth emergence (except third molars) and to evaluate the effect nutritional status by anthropometric measures on the eruption time of permanent teeth, investigations had been done according to jaw and gender variations. Materials and Methods: This study was conducted among four to fifteen years old children and teenagers from kindergarten and schools in Basrah city in the south region of Iraq. The total sample composed of 1807 children and teenagers that were

Objective(s): To assess the behavior that impedes the eating of children with autism spectrum disorders in Baghdad city, and find out the relationships between the behaviors that impede eating of autistic children and their demographic characteristics.
Methodology: The study started from the period of 16th September 2019 to the 16th of March 2020. A non-probability (purposive) sample of 80 children with autism spectrum disorders was selected. The questionnaire was designed and composed of two parts: the first part includes the autistic children demographic data, the second part includes scales of behavior that impede eating followed by parents towards autistic child. The reliability of the questionnaire was determined through a pilot