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Theoretical Study on the Mechanism of Intermolecular Asymmetric Aldol Reaction Catalyzed by the Novel Prolinamide Phenol

Author: DingLiNa
Tutor: TaoJingChao;TangMingSheng
School: Zhengzhou University
Course: Organic Chemistry
Keywords: Catalytic Reaction Mechanism Transition state
CLC: O643.12
Type: Master's thesis
Year: 2007
Downloads: 152
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Abstract


In this thesis, using transition state theory and the enamine reaction mechanism, the use of the G03 package using ab initio Hartree-Fock method and density functional theory (DFT/B3LYP) hybrid in a range of basis sets sto-3g ,6-31g 6-31g (d) level, the synthesis of chiral prolinamide class of small organic molecules catalyst 1a Catalyzed Asymmetric Aldol Reaction mechanism and transition state system theory. Search through the four possible reaction paths of template reaction transition state structure, frequency analysis and description of the IRC reaction path and activation energy calculations, draw a conclusion consistent with the experimental results, verify the correctness of the speculated mechanism. A. Prolinamide small molecule catalyst synthesis and catalytic performance Asymmetric Aldol Reaction to cheap and easy to get L-proline as the starting material, the synthesis of 4-substituted the prolinamide class of chiral organic small molecule catalyst 1a -d. The catalytic performance of various catalysts for aromatic aldehydes and open-chain or cyclic ketones Asymmetric Aldol reaction. II. The prolinamide small molecule catalytic direct asymmetric Aldol reaction quantum chemical study of Hartree-Fock method and DFT (Density Functional Theory) B3LYP method template reaction Direct Asymmetric Aldol Reaction Theory. All calculations were performed using the Craussian03 procedures, the completion of reactants, products, and the transition state geometry optimization in the HF/6-31G (d) and B3LYP/6-31G level. Use keywords OPT fully optimized configuration of the reactant and product molecules, keyword used in OPT (TS, CALCFC, NOEIGEN) optimized to the transition states, each transition state of optimization obtained vibration analysis, found and only an imaginary frequency imaginary frequency corresponding to the vibration mode of the eigenvectors point corresponding to the transition states of the reactants and products, and by the intrinsic reaction coordinate (IRC) method to determine the lowest energy reaction pathway (MEP). III. Hartree-Fock method Direct Asymmetric Aldol reaction of cyclohexanone with o-nitrobenzaldehyde between theoretical prediction. All calculations are using Gaussiaa03 procedures reactants, products, and transition state geometry optimization in ab initio Hartree-Fock 6-31G (d) level. Use keywords OPT fully optimized configuration of the reactant and product molecules, keyword used in OPT (TS, CALCFC, NOEIGEN) optimized to the transition states, each transition state of optimization obtained vibration analysis, found and only an imaginary frequency imaginary frequency corresponding to the vibration mode of the eigenvectors point corresponding to the transition states of the reactants and products, and by the intrinsic reaction coordinate (IRC) method to determine the lowest energy reaction pathway (MEP). 2. Energy calculations predict anti / syn and ee values ??calculated from the activation energy according to the the template reaction mechanism HF/6-31G ~ * level, R-ol ee values ??with the experimental results on the order of magnitude, from cyclohexanone generate hands-center study with direct asymmetric aldol reaction between o-nitrobenzaldehyde, calculated from the activation energy, and can be seen in the order of magnitude compared with the template reaction activation energy, consistent, and anti excess, ee value should be more better. And actually made the experimental results as well. And from the TS energy point of view, the more inclined the RR-1-1, RS-1-1, SR-1-1, SS-1-1-channel, the channel corresponds to a more stable conformation of reactant Nitrobenzaldehyde .

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Chemical kinetics,catalysis > Chemical kinetics > The mechanism and kinetics of chemical reactions
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