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The mechanisms, transition states, relative rates, and stereochemistries of amine-catalyzed aldol reactions involving enamine intermediates have been explored with density functional theory (B3LYP/6-31G*) and CPCM solvation models. Primary enamine-mediated aldol reactions involve half-chair transition states with hydrogen bonding leading to proton transfer.(More)
Quantum mechanical calculations were employed to predict the ratio of four stereoisomeric products expected from two complex reactions involving the aldol reactions of cyclohexanone with benzaldehyde or with isobutyraldehyde catalyzed by (S)-proline. Experimental tests of these predictions provide an assessment of the state-of-the-art in quantum mechanical(More)
Contrary to the widely accepted mechanism of the Hajos-Parrish-Eder-Sauer-Wiechert reaction, we have obtained evidence for the involvement of only one proline molecule in the transition states of both inter- and intramolecular aldol reactions. Our conclusions are based on kinetic measurements and the absence of nonlinear and dilution effects on the(More)
The purpose of this paper is design, fabrication and hydrodynamic analysis of a biomimetic robot fish that is fabricated at Advanced Dynamic and Control Systems Laboratory (ADCSL), University of Tehran. In order to fabricate a fish-like swimming robot, comprehensive hydrodynamic and structural analysis was performed. All of these followed by extensive study(More)
[structure: see text] The first computational studies to elucidate the stereoselectivity of the proline-catalyzed direct Mannich reaction have been performed using density functional theory (B3LYP/6-31G*). The transition states for the proline-catalyzed direct Mannich reaction of the proline enamine of acetone with the N-phenyl imine of acetaldehyde are(More)
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