Grimmel Stephanie A, Reiher Markus
Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, CH-8093 Zurich, Switzerland.
Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, CH-8093 Zurich, Switzerland;, Email:
Chimia (Aarau). 2021 Apr 28;75(4):311-318. doi: 10.2533/chimia.2021.311.
Many chemical concepts can be well defined in the context of quantum chemical theories. Examples are the electronegativity scale of Mulliken and Jaffé and the hard and soft acids and bases concept of Pearson. The sound theoretical basis allows for a systematic definition of such concepts. However, while they are often used to describe and compare chemical processes in terms of reactivity, their predictive power remains unclear. In this work, we elaborate on the predictive potential of chemical reactivity concepts, which can be crucial for autonomous reaction exploration protocols to guide them by first-principles heuristics that exploit these concepts.
许多化学概念可以在量子化学理论的背景下得到很好的定义。例如穆利肯和贾菲的电负性标度以及皮尔逊的软硬酸碱概念。坚实的理论基础使得能够对这类概念进行系统的定义。然而，尽管它们经常被用于根据反应性来描述和比较化学过程，但其预测能力仍不明确。在这项工作中，我们详细阐述了化学反应性概念的预测潜力，这对于自主反应探索协议至关重要，这些协议可以通过利用这些概念的第一性原理启发式方法来指导反应。
