PM3 and DFT (B3LYP) with a 6-311++G (2d, 2p) level of theoretical quantum mechanical calculations were employed to give investigation into the inhibition efficiency of the two new N-phenyl-ethylidene-5-bromo isatin derivatives which are N-phenyl-ethylidene-5-bromo-3[(imine aceto) urea]-2-oxo indole (NPEO) and N-phenyl-ethyeidine-5-bromo-3[(imine aceto) thiourea]-2-oxo indole (NPES). The calculated physical properties and quantum chemical parameters correlated to the inhibition efficiency all are studied and discussed at the equilibrium geometry in a vacuum, dimethyl sulfoxide and aqueous at their correct symmetry.
sanaa tareq, Baghdad Science Journal, - Cited by 1
This work includes the synthesis and identification of ligand {3-((4-acetylphenyl)amino)-5,5-dimethylcyclohex2-en-1-one} (HL* ) by the treatment of 5,5-dimethylcyclohexane-1,3-dione with 4-aminoacetophenone under reflux. The ligand (HL* ) was identified via FTIR, Mass spectrum, elemental analysis (C.H.N.), 1H and 13C-NMR spectra, UV-Vis spectroscopy, TGA and melting point. The complexes were synthesized from ligand (HL* ) mixed with 3-aminophenol (A) and metal ion M(II), where M(II) = (Mn, Co, Ni, Cu, Zn and Cd) at alkaline medium to produce complexes of general formula [M(L* )(A)] with (1:1:1) molar ratio. These complexes were detected via FT-IR spectra, UV-Vis spectroscopy as well as elemental analysis (A.A) and melting point, conductivit
... Show MoreDensity Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C
... Show MoreBackground: The isthmus is a difficult area in the root canal complex to manage. The research aimed to evaluate the efficiency of three different obturation techniques (lateral condensation, EandQ (thermoplasticized gutta percha system) and Soft Core (thermoplasticized core carrier gutta percha system)) to obturate the isthmus area of roots prepared by two different instrumentation techniques (rotary ProTaper universal and ProTaper Next systems). Material and method: Sixty freshly extracted teeth were randomly divided into two main groups (A and B) of 30 teeth each. Group A was prepared by rotary ProTaper Universal whereas group B was prepared by ProTaper Next system. Each main group was then randomly subdivided into three subgroups of 10 t
... Show MoreThe new 4-[(7-chloro-2,1,3-benzoxadiazole)azo]-4,5-diphenyl imidazole (L) have been synthesized and characterized by micro elemental and thermal analyses as well as 1H.NMR, FT-IR, and UV-Vis spectroscopic techniques. (L) acts as a ligand coordinating with some metal ionsV(IV), Fe(III), Co(II), Ni(II), Cu(II), and Zn(II). Structures of the new compounds were characterized by elemental and thermal analyses as well as FT-IR and UV-Vis Spectra. The magnetic properties and electrical conductivities of metal complexes were also determined. Study of the nature of the complexes formed in ethanol following the mole ratio method.. The work also include a theoretical treatment of the formed complexes in the gas phase, this was done using the (hyperch
... Show MoreStatistics indicate criminal in most countries of the world that the suicide rate continues to increase, as it prevalence manufacturing and complexity of life and the intensification of conflicts and escalating problems of rising suicide rates. And suicide is death intentional, that is, the intentional act that leads to ending the life of the individual and self-on purpose. The current research aims to identify the suicide in terms of its causes and its factors and come up with recommendations for the prevention of suicide. Because suicide is a life-threatening problem has tried several theories of interpretation and stand on its grounds. Considering the theories of psychoanalysis (Freud) that suicide is the result of the individ
... Show MoreAmino glycoside derivation including, Neomycin, Streptomycin, Kanamycin and Gentamycin with special reagents, which are benzoylchloride; benzene sulfonyl chloride and phthalic anhydride were made to enhance Uv-detectability for HPLC analysis. But there are many problems facing pre column derivation and in order to solve this, the conductivity of antibiotic derivatives were used to calculate the dissociation constant and the hydrolysis rate which determined concern type reaction. In addition the characteristics those controlling the hydrolysis of antibiotic-derivatives were investigated.
Nanocrystalline aluminophosphate AlPO4-5 molecular sieves were synthesized by hydrothermal method (HTS). Synthesis parameters like time and temperature of crystallization were investigated. Type of template (R) and ratio of R/P2O5 were studied also. Characterization of the synthesized AlPO4-5 were done by powder X-ray diffraction (XRD), scanning electron microscopy (SEM/EDX), Fourier transform infrared (FTIR), differential scanning calorimetry-thermogravimetry analysis (DSC-TGA), and N2 adsorption-desorption BET analysis. XRD patterns results showed excellent crystallinity for two types of templates, di-n-propylamine (DPA) and tetrapropyl ammonium hydroxide (TPAOH) f
... Show Moreالوصف A simple chemistry method approach was used to synthesise new ligand derivate from L-ascorbic acid and its complexes. All of them were water-soluble and are used quite extensively in the medical and pharmaceutical fields. This study synthesised the new ligand derivative from L-ascorbic acid-base using the following steps: A 5, 6-O-isopropylidene-L-ascorbic acid was prepared by reacting dry acetone with L-ascorbic acid followed by reacting it with trichloroacetic acid to yield [chloro (carboxylic) methylidene]-5, 6-O-isopropylidene-L-ascorbic acid in the second stage. In the third stage, the derivative was reacted with (methyl (6-methyl-2-pyridylmethyl) amine to create a new ligand (ONMILA). This novel ligand was identified using
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