کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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66763 | 48449 | 2010 | 8 صفحه PDF | دانلود رایگان |

Computational investigation of the aldol reaction of benzaldehyde with acetone catalyzed by various proline derivatives and 2-azetidine carboxylic acid reveal the origins of stereoselectivities of these reactions. Structural differences between catalysts and transition states were analyzed with density functional theory geometries in order to establish the key factors that will help in the design of new catalysts.
The aldol reaction of benzaldehyde with acetone catalyzed by proline and proline-related catalysts was studied using density functional theory. Subtle differences in the structures and conformations of these catalysts influence reaction stereoselectivities.Figure optionsDownload high-quality image (78 K)Download as PowerPoint slide
Journal: Journal of Molecular Catalysis A: Chemical - Volume 324, Issues 1–2, 1 June 2010, Pages 31–38