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Reaction paths and transition states of the C-C and C-H bond cleavage in the aromatic anthracene and phenanthrene molecules
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The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies for all C-H bonds in both molecules are almost similar, 116-117 kcal/mol. The activation energy values for anthracene and phenanthreneare 149.75-161.27 and 161.24-163.00 kcal/mol, respectively.

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Publication Date
Fri Jan 01 2021
Journal Name
Review Of International Geographical Education Online
Quality of Transition to E-Learning under Corona pandemic: An Application Study in College of Administration and Economics, Baghdad University
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E-learning is a lifeline for the educational process, which contributed to the sustainability of working educational organizations and prevented them from stopping, so the study came to measure the compatibility between E-learning quality dimensions (information technology, educational curricula, teaching methods, and intellectual capital of educational institution) as an independent variable, and educational services quality dimensions represented by (safety, tangibility, reliability and Confidence) as a dependent variable. The sample was 150 teachers was drawn from the College of Administration and Economics community of 293 teachers through the use of several statistical methods to measure the degree of correlation and impact between the

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Scopus
Publication Date
Sat May 31 2025
Journal Name
3rd International Scientific Conference For Human And Social Studies And Epistemological Challenges
Frankenstein Complex in Daniel H. Wilson's Robopocalypse ( ): Artificial Intelligence Conspiracies
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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]
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    The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os3(µ-H)33-ɳ2-CC7H3(2-CH3)NS)(CO)8] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os3H3) reveals the absence of any critical points and bond paths connecting any pairs of O

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Publication Date
Sun Dec 02 2012
Journal Name
Baghdad Science Journal
Study of Spectroscopy and Thermodynamic Properties for Phoshours dioxide PO2 Molecular and Influence Study of Bond ( P-O ) on Spectroscopy Properties
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In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k

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Crossref
Publication Date
Mon Jan 07 2019
Journal Name
Journal Of Pharmaceutical Sciences And Research
Synthesis, Spectral Studies and Microbial Evaluation of Azo Dye Ligand Complexes with Some Transition Metals
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1-(4-amino-3-(benzo[d]thiazol-2-yldiazenyl)phenyl)ethanone has been synthezied by reaction the diazonium salt of 2-aminobenzothiazole with 4-aminoacetophenone. Specroscopic studies ( FTIR,UV-Vis, 1H and 13CNMR) and microelemental analysis (C.H.N.S.O) are use to identified of the azo ligand. Metal chelates of some transition metals were performed as well depicted. Complexes were identified using atomic absorption of flame, elemental analysis, infrared and UV-Vis spectral process as well conductivity and magnetic quantifications. Nature of compounds produced have been studied followed the mole ratio and continuous contrast methods, Beer's law followed during a concentration scope (1×10-4 - 3×10-4 mol/L). height molar absorbtivity of compoun

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Publication Date
Fri Oct 20 2023
Journal Name
Baghdad Science Journal
Synthesis, Characterization , Thermal Studies and Antioxidant Activities of Transition Metal Complexes with Azo Dye ligand
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Diazotization reaction between 1-(2,4,6-Trihydroxy-phenyl)-ethanone and diazonium salts was carried out resulting in ligand 4-(3-Acetyl-2,4,6-trihydroxy-phenylazo)-N-(5-methyl-isoxazol-3-yl)-benzenesulfonamide, this in turn reacted with the next metal ions (V4+ , Cr3+ , Mn2+ and Cu2+) forming stable complexes with unique geometries such as (Octahedral for both Cr3+ , Mn2+ and Cu2+ ,squar pyramidal for V4+). The creation of such complexes was detected by employing spectroscopic means involving ultraviolet-visible which proved the obtained geometries, fourier transfer proved the formation of azo group and and the coordination with metal ion through it. Pyrolysis (TGA & DSC) studies proved the coordination of water residues with me

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Publication Date
Fri Mar 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Effect of Flaring Angle of Transition Structure On the Scouring of outlet structure
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The transition structure is considered as the most important hydraulic structure controlling the w/s transtion, morever it decrease the scouring of outlet structure.

seven experiment samples for transition structure was used in this research at different angles ( 10° - 90° ).

       It was shown that froud number has a clear effect on the depth of the scouring, morever the high discharge rates cause an increase of the ratio between the length of the scour and its depth.

       In order to select the best flaring angle it was shown that the angle of 40° has the most discharge rate, least structure length and least angle scour depth, with the firmly of t

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Publication Date
Wed Sep 01 2021
Journal Name
Iraqi Journal Of Physics
Effect of π-conjugated molecules on electronics properties of benzene-diamine derivatives
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The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two pheny

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Crossref
Publication Date
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
Synthesis of Six and Seven-membered Heterocyclic Molecules Containing an Adamantyl Fragment and an X-ray Crystal Structure of (E)-N-(adamantan-1-yl)-1-(3-nitrophenyl)methanimine
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       Our work included a synthesis of three new imine derivatives—1,3-thiazinan-4-one, 1,3-oxazinan-6-one and 1,3-oxazepin-4,7-dione—which contained an adamantyl fragment. These were produced via the condensation of the Schiff`s base (E)-N-(adamantan-1-yl)-1-(3-aryl)methanimine with 3-mercaptopropanoic acid; 3-chloropropanoic acid; and maleic, citraconic anhydride, respectively. These new imines were prepared via the condensation of adamantan-1-ylamine and 3-nitro-, 3-bromobenzaldehyde in n-BuOH. We obtained a good yield of products. FTIR, 1H NMR spectroscopy and C.H.N.S analysis were used to diagnostic the products. The molecular structure of (E)-N-(adamantan-1-yl

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Publication Date
Wed Aug 01 2018
Journal Name
Journal Of Research In Medical And Dental Science
Evaluation of Bond Strength of Acrylic Artificial Teeth with Unreinforced and Nano Silica Reinforced Denture Base Material after Chemical Disinfection
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Soaking dentures with disinfection solutions is an effective way of keeping dentures in a healthy status; however, immersions in these solutions have a negative effect on the bond strength of denture base and denture teeth. The aim of this study was to evaluate the bond strength between denture acrylic teeth and heat-cured Poly (methyl methacrylate) denture base material (with and without nano silica) after disinfection with different chemical disinfectants for a simulated period of six months. One hundred specimens of maxillary central incisors attached to PMMA were divided into two groups; 50 specimens of PMMA without nano silica and 50 specimens of PMMA reinforced with 5 wt% of nano silica. Specimens of each group were immersed in five i

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