Allemann Christophe, Um Joann M, Houk K N
Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095-1569.
J Mol Catal A Chem. 2010 Jun 1;324(1-2):31-38. doi: 10.1016/j.molcata.2010.03.020.
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.
对各种脯氨酸衍生物和2-氮杂环丁烷羧酸催化苯甲醛与丙酮的羟醛反应进行的计算研究揭示了这些反应立体选择性的起源。利用密度泛函理论几何结构分析了催化剂与过渡态之间的结构差异，以确定有助于设计新型催化剂的关键因素。
