一种高效的计算模型，用于预测杂环芳炔的合成实用性。
An efficient computational model to predict the synthetic utility of heterocyclic arynes.
机构信息
Department of Chemistry and Biochemistry, University of California, Los Angeles, 90095, USA.
出版信息
Angew Chem Int Ed Engl. 2012 Mar 12;51(11):2758-62. doi: 10.1002/anie.201108863. Epub 2012 Feb 3.
Abstract
Think before you act: a computational approach is reported for evaluating the synthetic potential of heterocyclic arynes. Routine and rapid calculations of arene dehydrogenation energies and aryne angle distortion predict the likelihood that a given hetaryne can be generated, as well as the degree of regioselectivity expected in a reaction between a given hetaryne and a nucleophilic trapping agent.
摘要
三思而后行
报道了一种计算方法，用于评估杂芳基炔的合成潜力。芳烃脱氢能和芳基扭曲角的常规快速计算预测了给定杂芳基炔能够生成的可能性，以及给定杂芳基炔与亲核捕获剂之间反应的预期区域选择性程度。
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