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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Computational predictions of stereochemistry in asymmetric thiazolium- and triazolium-catalyzed benzoin condensations
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Computational predictions of stereochemistry in asymmetric thiazolium- and triazolium-catalyzed benzoin condensations

机译：不对称噻唑鎓和三唑鎓催化的安息香缩合中立体化学的计算预测

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摘要

The catalytic asymmetric thiazolium- and triazolium-catalyzed benzoin condensations of aldehydes and ketones were studied with computational methods. Transition-state geometries were optimized by using Morokuma's IMOMO [integrated MO (molecular orbital) + MO method] variation of ONIOM (n-layered integrated molecular orbital method) with a combination of B3LYP/6-31G(d) and AM1 levels of theory, and final transition-state energies were computed with single-point B3LYP/6-31G(d) calculations. Correlations between experiment and theory were found, and the origins of stereoselection were identified. Thiazolium catalysts were predicted to be less selective then triazolium catalysts, a trend also found experimentally.
机译：用计算方法研究了催化不对称噻唑鎓和三唑鎓催化的苯并甲醛缩合的醛和酮。通过使用Morokuma的IMOMO [集成MO（分子轨道）+ MO方法] ONIOM（n层集成分子轨道方法）的变体并结合B3LYP / 6-31G（d）和AM1理论水平来优化过渡态的几何形状，并通过单点B3LYP / 6-31G（d）计算来计算最终的过渡态能量。发现实验与理论之间的相关性，并确定了立体选择的起源。据预测，噻唑鎓催化剂的选择性不如三唑鎓催化剂高，在实验中也发现了这种趋势。

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