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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 16 2009
Journal Name
National Journal Of Chemistry
Synthesis and study of the mixed ligand (phenylalanine and alanine acid) with some transition Ions
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This paper presents the synthesis and study of some new mixed-liagnd complexes containing tow amino acids[Alanine(Ala) and phenylalanine (phe)] with some metals . The results products were found to be solid crystalline complexes which have been characterized by using (FT-IR,UV-Vis) spectra , melting point, elemental analysis (C.H.N) , molar conductivity and solubilty The proposed structure of the complexes using program , chem office 3D(2000) . The general formula have been given for the prepared complexes : [M(A-H)(phe-H)] M(II): Hg , Mn ,Co , Ni , Cu ) , Zn , Cd(II) . Ala = Alanine acid = C3H7NO2 Phe = phenylalanine = C9H11NO2

Publication Date
Thu Oct 01 2009
Journal Name
National Journal Of Chemistry
Synthesis and study of the mixed ligand (phenylalanine and alanine acid)with some transition Ions
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Thispaperpresentsthesynthesisandstudyofsomenewmixed-liagnd complexescontainingtowaminoacids[Alanine(Ala)andphenylalanine(phe)]withsome metals .Theresultsproductswerefoundtobesolidcrystallinecomplexeswhichhave been characterized by using (FT-IR,UV-Vis) spectra , melting point, elemental analysis (C.H.N) , molar conductivity and solubiltyThe proposed structure of the complexes using program , chem office 3D(2000) .The general formula have been given for the prepared complexes :[M(A-H)(phe-H)]M(II): Hg , Mn ,Co , Ni , Cu ) , Zn , Cd(II) .Ala = Alanine acid = C3H7NO2Phe = phenylalanine = C9H11NO2

Publication Date
Mon Jan 01 2007
Journal Name
Al Mustansiriya Journal Of Pharmaceutical Sciences
Synthesis and study of the mixed ligand (phenylalanine and anthranilic acid) with some transition Ions
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This paper presents the synthesis and study of some new mixed-ligand complexes containing anthranilic acid and amino acid phenylalanine (phe) with some metals . The resulting products were found to be solid crystalline complexes which have been characterized by using (FT-IR,UV-Vis) spectra , melting point, elemental analysis (C.H.N) , molar conductivity . The proposed structure of the complexes using program , chem office 3D(2000) . The general formula have been given for the prepared complexes : [M(A-H)(phe-H)] M(II): Hg(II) , Mn(II) ,Co(II) , Ni(II) , Cu(II) , Zn(II) , Cd(II) . A = Anthranilic acid = C7H7NO2 Phe = phenylalanine = C9H11NO2

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Publication Date
Wed Nov 29 2023
Journal Name
International Journal Of Pharmaceutical And Bio-medical Science
H. Pylori and Autoimmune Disorders: Unraveling the Links between Chronic Infection and Immune Dysfunction: Review Paper
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The human stomach is home to the Gram-negative bacterium Helicobacter pylori, which has been connected to several gastrointestinal disorders. There may be a link between H. pylori infection and the start of autoimmune disorders, according to recent research. This review examines the intricate connections between persistent H. pylori infection, immune system dysregulation, and their possible role in initiating autoimmune disorders. The study begins with a summary of H. pylori infection and its prevalence worldwide, emphasizing the mounting data that connects this bacterium to autoimmune disorders. Then, using experimental data from animal models and epidemiological research as support, it undertakes a thorough review of autoimmune di

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Publication Date
Fri Jun 01 2018
Journal Name
Iraqi Journal Of Science
Cleavage of mucin and salivary agglutinin by partiallypurified protease from native strain of Streptococcus mutansan67
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Publication Date
Tue Jun 20 2023
Journal Name
Baghdad Science Journal
Study the Chemical Bonding of Heterometallic Trinuclear Cluster Containing Cobalt and Ruthenium: [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3] using QTAIM Approach
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The topological parameters of the metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3]1 (Cp* = η5 -C5Me4Et), (Cp = η5 -C5Me5), was explored by using the Quantum Theory of Atoms-in-Molecules (QTAIM). The properties of bond critical points such as the bond delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density H(r), the local potential energy density V(r) and ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison of the topological processes of different atom-atom interactions has become possible than

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Publication Date
Fri Dec 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Plant-derived Molecules for the Treatment of Tuberculosis: A Review
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Synthetic anti-TB drugs are being used to treat tuberculosis (TB) as they are effective, however, they are accompanied by many side effects. The disease has remained largely uncured till date. The use of plant extracts or phytochemicals along with the anti-TB drugs is a very attractive strategy to make the treatment more effective as phytochemicals have no side-effects, are much less toxic than synthetic anti-TB drugs, are safe to use and most importantly, do not produce resistant strains as opposed to synthetic anti-TB drugs. Approximately 420,000 plant species have been identified globally and among them only a few have been explored for their therapeutic potential. Traditional medicine in different parts of the world has employed crud

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of etchant type and the use of silane on the shear bond strength of composite resin to porcelain
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Background: This study was formulated to compare the effect of 5%hydrofluoric acid in comparison to 37%phosphoric acid with and without the application of silane on bond strength of composite to porcelain. Materials and Methods: Specimen preparation was divided in to two phases, metal-disks fabrication (8mm-diameter and 4mm-thickness) and ceramic veneering. Thirty two specimens were prepared, sandblasted with 50 μm aluminum oxide, and divided into four groups of eight samples. Groups I and III were etched with 37%phosphoric acid while groups II and IV were etched with 5%hydrofluoric acid; and groups I and II were silaneted while groups III and IV were not. Heliobond, and resin composite were applied to each specimen using a plastic transpa

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Publication Date
Tue Jan 01 2019
Journal Name
Progress In Industrial Ecology, An International Journal
The effects of copper additives on the glass transition temperature and hardness for epoxy resin
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Publication Date
Tue Jun 27 2023
Journal Name
Chemphyschem
Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and</p> ... Show More
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