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Permanent URI for this collectionhttps://hdl.handle.net/20.500.14288/3

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Indexed at: search.filters.indexed.TR DizinSubject: search.filters.subject.Chemistry, physical and theoretical

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    Competitive hydrogen bonding in aspirin-aspirin and aspirin-leucine interactions
    (Scientific Technical Research Council Turkey-Tubitak, 2012) Department of Chemistry; Department of Chemical and Biological Engineering; Department of Chemistry; Yurtsever, Zeynep; Erman, Burak; Yurtsever, İsmail Ersin; Undergraduate Student; Faculty Member; Faculty Member; Department of Chemical and Biological Engineering; Department of Chemistry; College of Sciences; College of Engineering; College of Sciences; N/A; 179997; 7129
    Aspirin-aspirin and aspirin-leucine interactions are studied by the density functional theory (DFT) and high level ab initio calculations with second order Moller-Plesset perturbation theory (MP2). The rotational isomers of aspirin are identified by their relative stability both in gaseous phase and in water using the polarizable continuum method (PCM). Local minima of aspirin monomers in water are found to be all highly populated compared to the gas phase behavior. Homodimers of aspirin form hydrogen bonds with bond energies of 10 kcal/mol. Weak hydrogen bonds utilizing phenyl and methyl groups are also found. The interaction between aspirin and leucine is stronger with relatively short bond lengths compared to homodimeric aspirin interactions. The potential energy surface has several minima with comparable stability. This study shows the significance of diverse bonding schemes, which are important for understanding complete interaction mechanisms of aspirin.
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    Dissociation dynamics of small carbon clusters
    (Scientific Technical Research Council Turkey, 1997) Elmacı, Nuran; Department of Chemistry; Yurtsever, İsmail Ersin; Faculty Member; Department of Chemistry; College of Sciences; 7129
    The dissociation dynamics of small carbon clusters is studied by classical trajectory analysis. A large number of initial conditions are chosen to analyze the effects of the energy, angular momentum and the initial geometry of the cluster. The dissociation times, decay rate constants, kinetic energy of the dissociating atoms and the geometrical structure of the remaining part of the clusters are computed from microcanonical sampling of the phase space. Distributions of these properties as well as the possibilities of various fragmentation channels are presented.