Quantum Chemical Methods to Elucidate the Mechanism of a Diastereoselective Insertion-Addition Reaction of a Chiral Titanium (IV)-Schiff Base-Benzyl Complex with Hydroxyketones

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We present our preliminary results on the quantum chemical studies carried out to elucidate the diastereoselective insertion-addition reaction of a chiral titanium(IV)-Schiff base-benzyl complex (I) with hydroxyketones (II) to form the diastereoselective insertion product (III) [...]

Synthesis of {111}-faceted Au Nanocrystals Mediated by Polyvinylpyrrolidone: Insights from Density-Functional Theory and Molecular Dynamics

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We use dispersion-corrected density-functional theory (DFT) and classical molecular-dynamics (MD) to resolve the role of polyvinylpyrrolidone (PVP), a widely used structure-directing agent, in the shape-selective synthesis of {111}-faceted Au nanostructures. First by DFT, we consider [...]