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Theoretical Investigation of Hydrogen Bonding Effects on Interaction of Metal Nanoclusters with Histidine, Oxidation of Olefins by MnO4– & Acidity Enhancement of Alcohols
, Ph.D. Dissertation Sharif University of Technology ; Fattahi, Alireza (Supervisor) ; Mahmoodi Hashemi, Mohammad (Supervisor) ; Jamshidi, Zahra (Supervisor)
Abstract
This thesis is divided into three parts: In part I, interactions of neutral and anionic forms of histidine with coinage metal nano clusters M3 (M = Au, Ag and Cu) are investigated. Results demonstrate that nonconventional M…H-O hydrogen bonds and M-X bonds (X = N, O) play stabilization roles in interactions of histidine and metal nano clusters. Presence of negative charge in ligand leads to increase of binding energy of complexes. In the next step, the effects of coinage metal nano clusters on the gas-phase acidity of weak organic acid (histidine) have been explored. The acidity of isolated histidine is compared with the acidity of its Au3–, Ag3– and Cu3–complexed species. Moreover, pKa...