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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
Tue Nov 04 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of waterlase laser and herbal alternative, green tea and Salvadora Persica (Siwak) extract on push-out bond strength
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Background: The bond strength of root canal sealers to dentin was important for maintaining the integrity of the seal in root canal filling in both static and dynamic situations. In a static situation, it should eliminate any space that allowed the percolation of fluids between the filling and the wall while in a dynamic situation; it was needed to resist dislodgement of the filling during subsequent manipulation. Materials and Methods: Forty mandibular premolars were selected for this study. All canals were instrumented using ProTaper rotary instruments. Instrumentation was done with copious irrigation of 5.25% sodium hypochlorite. Roots were randomly divided into four groups according to the type of cleaning and method of root canal irrig

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
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The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.

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Publication Date
Sun Jan 01 2023
Journal Name
Dental Hypotheses
Assessment of the Impact of Adhesive and Wires Types on the Tensile Bond Strength of Fixed Lingual Retainers Used in Orthodontics: An In Vitro Study
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Introduction: We aimed to assess the impact of adhesive and wires types on the tensile bond strength of fixed lingual retainers. Methods: A total of 160 intact bovine teeth were collected, cleaned, stored in 25% sodium hypochlorite, and randomly assigned to two groups based on the adhesive type: a two-step adhesive and a one-step adhesive. Each group was further divided into four subgroups based on the type of lingual retainer wire, which included (A) 8-strand braided stainless steel wire, (B) three-strand titanium retainer wire, (C) stainless steel chain, and (D) fiber-reinforced retainer. A tensile bond strength test was conducted using a universal testing machine at a controlled speed of 10 mm/min. Result: The 8-strand braided stainles

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
A Theoretical Investigation of Chemical Bonding of a Heterometallic Trinuclear Cluster Containing Iridium and Ruthenium: [(Cp*Ir) (CpRu)2 (μ3-H) (μ-H)3] by QTAIM Approach
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  Numerous integral and local electron density’s topological parameters of significant metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)23-H) (μ-H)3]1 (Cp = η5 -C5Me5), (Cp* = η5 -C5Me4Et) were calculated and interpreted by using the quantum theory of atoms in molecules (QTAIM). The properties of bond critical points such as the 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

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Publication Date
Sun Jun 05 2011
Journal Name
Baghdad Science Journal
Reaction of Thiols with formaldehyde in Presnce of succinimid and Reduction of Phenyl Tetrazole Derivative with Hydrogen and Borohydraide
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One of most the important compounds which have active hydrogen (substrate) is the thiols which used in a wide field in preparation of Mannich bases . A large number of Mannich bases have been prepared as a biologically active compound (pharmaceutical, pesticides, bactericidal, fungicidal and tuberculostatic) and in order to correlate their structure and reactivity with their pharmacological activity such as . It has been reported that the reaction is easily proceeded by using primary and secondary amine beside formaldehyde. But when we tried the reaction of thiols as substrate and formaldehyde and succinimide instead of amine, the reaction did not proceed to give Mannich base but product were methylenene – bis – sulfide . Mann

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Publication Date
Mon Jan 01 2024
Journal Name
Dental Hypotheses
Effect of Surface Treatments with Plasma and Chemical Bond on Shear Bond Strength of Acrylic Denture Teeth to Flexible and Heat-Cured Denture Base Material: An In Vitro Study
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Introduction: We aimed to evaluate the shear bond strength of acrylic denture teeth to flexible and heat-cured denture base material after surface treatments with argon plasma, chemical bonding agent (PALFIQUE universal), and combination. Methods: A total of 80 incisor acrylic denture teeth were treated with a argonplasma, chemical bond (PALFIQUE universal bond), and a combination with 10 samples for each group. The neck (gingival portion) of teeth was cut at a 45° angle, and the teeth were attached to heat-cured acrylic resin and flexible denture base material. All the specimens were stored in artificial saliva for 7 days in an incubator (37 °C). A shear

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Publication Date
Fri Jun 01 2012
Journal Name
Journal Of The College Of Languages (jcl)
The Poetics of Transition in T. S. Eliot's "Ash-Wednesday"
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  1. S. Eliot is one of the important founders of the modernist movement in literature, a cutting-edge poet of the first order. After his 1927 conversion to Anglicanism, he began calling himself a conservative, royal, and a classicist.
  2. "Ash Wednesday" is the first long poem written by him after his conversion. It deals with the struggle that ensues when one who has lacked faith acquires it. It is richly but ambiguously allusive, and deals with the aspiration to move from spiritual barrenness to hope for human salvation.

    "Ash Wednesday" not only struggles with an approach to faith but with an approach to a language capable of expressing it. Eliot's style is different from that that predates his conve

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Publication Date
Sun Jun 12 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Understanding the Experience of Hospital Pharmacists with the Effectiveness, Safety, Adverse Drug Reaction Reporting and Interchangeability of Biopharmaceutical Medicines
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The study objectives were to 1) explore the real-world experience of hospital pharmacists with the differences in effectiveness safety, and interchangeability between biosimilar medicines and their reference biological counterparts, 2) reveal pharmacist recommendations to enhance the safety of biopharmaceutical medicines in public hospitals.

The study has a mixed-method design where the core component was qualitative (interviews) and the supplemental component was quantitative (adverse drug reaction, ADR, reports). This qualitative component included semi-structured (mostly face-to-face) interviews involving hospital pharmacists from different hospitals with experience with biological or biosimilar medicines. The interviews were c

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
The Role of Transition of Workforce between Companies in Transferring Technology
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The transition of professionals between different sectors is considered as one of sources of
acquisition of technology and will lead to add the practical experience to them. This experience
depending on different factors like: the scientific degree and practical experience by the
professionals, the technology possessed by the transferor sector, the duration that spent by
experienced in transferor sector, the type of work performed by professional….etc.
The research aims to verify the affect of these factors in technology transfer process.
Research reached that the technology transfer process which is depending on the Iraqi competencies
in work is unsatisfied level between Iraqi organizations because there are dif

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Publication Date
Thu Dec 31 2020
Journal Name
Political Sciences Journal
Islamic feminism is a discussion of paths for establishing an Islamic epistemology
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If feminist philosophy in the context of feminist research focuses on how to produce an alternative knowledge and culture for women and forming anew awareness of their roles in the face of prevailing misconceptions then the topic of Islamic feminism is presented as a philosophical topic in the field of human knowledge to discuss how to produce an alternative knowledge of traditional knowledge prevailing in patriarchal societies to restore the balance of power and authority in the relationship between the sexes to create an effective feminist role in advocating for and defending womenś issues to achieve this Islamic feminism sought to establish an Islamic epistemology .

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