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    Advancing Pyrrole Synthesis through DDQ Catalysis: A Comprehensive Research Incorporating DFT, ADMT, and Molecular Docking Analysis
    (Wiley-V C H Verlag Gmbh, 2024) Serdaroglu, Goncaguel; Uludag, Nesimi; Uestuen, Elvan
    The construction of pyrroles is an important heterocyclic group comprising many compounds with interesting properties that have led to numerous applications in various fields. We delineate a new synthetic method for the rapid construction of tree-substituted pyrroles from readily available ketoximes as starting materials and also a new mechanism and method has been proposed. It is presented that substituted pyrroles were efficiently synthesized in high yields (up to 81 % yield) through the cyclization reaction of starting ketoximes mediated by 2,3-dichlor-5,6-dicyanobenzoquinone (DDQ). Utilizing this protocol various pyrrole derivatives were synthesized from diethyl acetylene dicarboxylate (DEAD). We then developed the dehydrogenation reaction mechanism of this formation, also studied in detail, also all synthesized compounds were analyzed in detail by spectroscopic techniques (FT-IR, 1H NMR, 13CNMR) which were compared with the computational data estimated at B3LYP/6-311G** level. The thermochemical and electronic properties of the pyrroles were evaluated after optimizing and then confirming the equilibrium structures. ADMT scores were also considered to estimate/elucidate the possible bioavailability tendencies as well as the toxicity. In addition, the interactions of the optimized molecules were evaluated by molecular docking methods against BSA Bovine Serum Albumin and LIF Leukemia Inhibitory Factor. The results obtained from this study will ideally provide a fundamental source in contemporary drug design in terms of both the key electronic properties underlying the possible reactivity features and toxicity. The pyrrole compounds were synthesized and characterized by spectroscopic tools (FT-IR, NMR). The DFT computations were performed to predict possible reactivity directions and sites. The ADMT (Absorption distribution, metabolism, and toxicity) features were calculated to evaluate the possible pharmacokinetics and bioavailability as well as the harmful effect in both medicinal and environmental respects. The molecular Docking studies were applied to compounds.image
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    A new approach to predicting the carbonyl stretching frequencies of Co-2(CO)(8) with D-3d symmetry
    (NATL INST SCIENCE COMMUNICATION, 2007) Kaya, Cemal; Karakas, Duran; Uestuen, Elvan
    This paper describes a method for determining C-O stretching frequencies of dicobalt octacarbonyl belonging to D-3d point group. The method is based on the variation of fundamental C-O stretching frequencies and C-O stretching force constants of axially substituted X3MCO(CO)(4) (M=Si, Ge, Sn and Ph; X=Cl; Ph and Et) molecules with the dipole moment of X3M-Co(CO)(4) bond. Frequencies of a(lg)((1)) a(2u)((2)) and e(u) modes have been evaluated from the graph of frequency versus dipole moment, and the frequencies of a(lg)((2)) and e(g) modes determined from the equations derived by using the CO-factored force field. The calculated frequencies have been found to be consistent with the experimental values. With the use of the calculated frequencies, the C-O factored force constants of Co-2(CO)(8) with D-3d symmetry have been calculated. In addition. frequencies of mono-(CO)-C-13 substituted species of Co-2(CO)(8) have been estimated and compared with observed frequencies of the species.