Courbière Bastien, Pilmé Julien
Sorbonne Université, CNRS, Laboratoire de Chimie Théorique, 4, place Jussieu, Paris Cedex 05, 75052, France.
J Mol Model. 2024 Oct 3;30(11):362. doi: 10.1007/s00894-024-06144-3.
In a proof-of-concept study, we explore how a combined approach using the topology of the electron localization function (ELF) and the condensed dual descriptor (DD) function can guide the optimal orientation between reactants and mimic the potential energy surfaces of molecular systems at the beginning of the chemical pathway. The DD has been chosen for its ability to evaluate the regioselectivity of neutral and soft species and to potentially mimic the interaction energy obtained from the mutual interactions between nucleophilic and electrophilic regions of the building blocks under perturbative theory.
Our method has been illustrated with examples in which the optimal orientation of several systems can be successfully identified. The limitations of the presented model in predicting chemical reactivity are outlined in particular the influence of the selected condensation scheme.
在一项概念验证研究中，我们探索了一种结合电子定位函数（ELF）拓扑结构和凝聚对偶描述符（DD）函数的方法如何在化学路径起始阶段指导反应物之间的最佳取向，并模拟分子系统的势能面。选择DD是因为它能够评估中性和软性物种的区域选择性，并有可能在微扰理论下模拟从构建单元的亲核和亲电区域之间的相互作用获得的相互作用能。
我们通过实例说明了我们的方法，其中可以成功识别几个系统的最佳取向。特别概述了所提出模型在预测化学反应性方面的局限性，即所选凝聚方案的影响。
