| Literature DB >> 18507392 |
Christopher D Anderson1, Travis Dudding, Ruth Gordillo, K N Houk.
Abstract
The asymmetric hetero-Diels-Alder reaction of benzaldehyde with 1-dimethylamino-3- tert-butyldimethylsiloxy butadiene catalyzed by ( R, R)-1-Np-TADDOL was studied using computational methods. A theoretical rationale was developed through the combined use of molecular mechanics and ONIOM(B3LYP/6-31G(d):AM1) calculations. The origins of stereoselection in this process were identified, and excellent correlation between experiment and theory was found.Entities:
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Year: 2008 PMID： 18507392 DOI： 10.1021/ol800875k
Source DB: PubMed Journal: Org Lett ISSN： 1523-7052 Impact factor: 6.005