PM3 and DFT quantum mechanical calculations were employed to give further
insight into the inhibition efficiency of the newly prepared cefotaxime amic acid
derivative. The calculated physical properties and quantum chemical parameters
correlated to the inhibition efficiency such as EHOMO (highest occupied molecular
orbital energy), ELUMO (lowest unoccupied molecular orbital energy), the energy gap
(ΔE(HOMO-LUMO)), hardness (η), softness (S), dipole moment (μ), electron affinity
(EA), ionization potential (IE) and active site absorption..…etc., all studied and
discussed at equilibrium geometry in the gas phase and at its right symmetry (C1).
Experimentally the newly prepared cefotaxime derivative could be absorbed on
carbon steel surface with good inhibition efficiency by offering electrons from rich
hetero-atoms such as nitrogen and oxygen to unoccupied d-orbitals of Fe metal and
forming antibonding orbital-feedback bonds.
A new Schiff base o-hydroxybenzylidene-1-phenyl-2,3-dimethyl-4-amino-3-pyrazolin-5-on (HL) ,have been prepared and characterization.(HL) has been used as a chelating ligand to prepare a number of metal complexes VO(II) ,Cr(III) ,Mn(II),Fe(II),Hg(II) and UO2(II) .and mixed ligands complexes have been prepared between o-hydroxybenzylidene-1-phenyl-2,3-dimethyl-4-amino-3-pyrazolin-5-on and 8- hydroxy quinoline with VO(II),Zn(II),Cd(II), Hg(II) and UO2(II) the prepared complexes were isolated and characterized by (FT-IR)and (UV-Vis) spectroscopy. Elemental analysis (C.H.N) Chloride contents, Flame atomic absorption technique. in addition to magnetic susceptibility and conductivity measurement. Molar ratio measurement in solution gave comparabl
... Show MoreNew metal complexes of the ligand 4-[5-(2-hydoxy-phenyl)-[1,3,4- oxadiazol -2-ylimino methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one (L) with the metal ions Co(II), Ni(II), Cu(II) and Zn(II) were prepared in alcoholic medium. The Schiff base was synthesized through condensate of [4-antipyrincarboxaldehyde] with[2-amino-5-(2-hydroxy-phenyl-1,3,4- oxadiazol] in alcoholic medium . Two tetradentate Schiff base ligand were used for complexation upon two metal ions of Co2+, Ni2+, Cu2+ and Zn2+ as dineucler formula M2L2.4H2O. The metal complexes were characterized by FTIR Spectroscopy, electronic Spectroscopy, elemental analysis, magnetic susceptidbility measurements, and also the ligand was characterized by 1H-NMR spectra, and m
... Show MoreThe current research attempts to examine the relationship between social-psychological conflict and their relation to family upbringing approaches among the adolescents of intermediate stage according to sex and economical level. To do this, the researcher prepared a questionnaire to measure social-psychological conflict that consisted of (32) item divided on four dimensions, and also she prepared a questionnaire to measure family upbringing approaches which composed of (28) item divided on four dimensions. The sample was (260) male and female student from intermediate stage chosen randomly. The results revealed that there were significant differences between social-psychological conflict which went to male, there was a negative correlat
... Show MoreTwo well-known fluorescent molecules: fluorescein sodium salt (FSS) and 2,7-dichloro fluorescein (DCF) were tried to prove the efficiency, trustability and repeatability of ISNAG fluorimeter by using discrete and continuous flow injection analysis modes.A linear range of 0.002-1 mmol/L for FSS and 0.003-0.7 mmol/L was for DCF, with LOD 0.0018 mmol/L and 0.002 mmol/L for FSS and DCF respectively, were obtained for discrete mode of analysis. While the continuous mode gave a linear range of 0.002-0.7 mmol/L and 0.003-0.5 mmol/L for FSS and DCF respectively, the LOD were 0.0016mmol/L and 0.0018 mmol/L for FSS and DCF respectively. The results were compared with classical method at variable λex for both fluorescent molecules at 95
... Show MoreThe research seeks to clarify the problems related to the aspects of the financial and accounting process resulting from entering into contractual arrangements with a period of more than 20 years, among which is the research problem represented by the lack of clarity of the foundations and procedures for the recognition of oil costs and additional costs borne by foreign invested companies, which led to a weakening of their credibility and reflection. Negatively "on the measurement and accounting disclosure of financial reports prepared by oil companies, and the research aims to lay down sound procedures for measuring and classifying oil costs and additional costs paid to foreign companies, and recognizing and recording them in th
... Show MoreA simple, rapid and sensitive method for the analysis of Atenolol in pure and pharmaceutical preparation as an alternative analytical procedure were developed by continuous flow injection analysis via turbidimetric (T180o) and scattered light effect at two opposite position (2N90o). The method is based upon the formation of white precipitate for the ion pair compound by phosphomolybidic acid with Atenolol in aqueous medium. The precipitate is measured via the attenuation of incident light and scattering of the incident light in two opposite direction namely +90o and -90o angle were measured. Chemical and physical parameters were investigated. The linearity of Atenolol is ranged from (0.1-11) mmol.L-1, with correlation coefficient r=0.993
... Show MoreNew Schiff base ligand (E)-6-(2-(4-(dimethylamino)benzylideneamino)-2-(4-hydroxyphenyl)acetamido)-3,3- dimethyl-7-oxo-4-thia-1- azabicyclo[3.2.0]heptane-2-carboxylic acid = (HL) was synthesized via condensation of Amoxicillin and 4(dimethylamino)benzaldehyde in methanol. Figure -1 Polydentate mixed ligand complexes were obtained from 1:1:2 molar ratio reactions with metal ions and HL, 2NA on reaction with MCl2 .nH2O salt yields complexes corresponding to the formulas [M(L)(NA)2Cl],where M=Fe(II),Co(II),Ni(II),Cu(II),and Zn(II), A=nicotinamide .
Awsaj (Lycium barbarum) is a plant belong to family Solanaceae serves as a good source of bioactive compounds like phytosterols which have many important biological activity. Literature survey available so far revealed that there was no studies about Iraqi wild Awsaj phytosterols especially B-sitosterol, there for the objective of this study was to examine the efficiency of ultrasound assisted extraction (probe and bath) as compared to the conventional (Soxhlet) extraction method for extraction of phytosterols especially B-sitosterol from fruits, leaves, stems and roots of Iraqi wild Awsaj plant. This goal was achieved by comparing the extraction mass yield, also by a quick and easy approach for identification and quantification of bioac
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