Predicting reactivity in multicomponent reactions (MCRs) is extremely difficult. These reactions proceed by multiple pathways and are inherently associated with a potentially large variation of reactants and functional groups. To date, theoretical chemistry has been used in hindsight to verify experimental observations. However, its use in the early stages of the development of a (multicomponent) reaction process can prevent laborious and time-consuming optimization studies by pinpointing the most relevant parameter(s) in the reactivity, thus focusing experimental efforts. Herein, we discuss a study that truly integrates theoretical and synthetic chemistry to unravel in full detail the complex and intricate reaction characteristics of the novel versatile MCR of α-acidic iso(thio)cyanates, amines and aldehydes to access densely functionalized imidazoline-2-(thi)ones.

中文翻译：

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Imidazoline-2-(thi)ones 多组分反应的综合理论/实验驱动探索

预测多组分反应 (MCR) 中的反应性极其困难。这些反应通过多种途径进行，并且本质上与反应物和官能团的潜在大变化有关。迄今为止，理论化学已被用于事后验证实验观察。然而，在（多组分）反应过程开发的早期阶段使用它可以通过确定反应性中最相关的参数来防止费力和耗时的优化研究，从而集中实验工作。在这里，我们讨论了一项真正将理论和合成化学结合起来的研究，以全面详细地揭示 α-酸性异（硫）氰酸酯的新型多功能 MCR 的复杂和复杂的反应特性，