Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
Istituto Nazionale di Fisica Nucleare (INFN)-Sezione di Pisa, Largo Bruno Pontecorvo 3, 56127 Pisa, Italy.
Molecules. 2021 Oct 23;26(21):6409. doi: 10.3390/molecules26216409.
The Charge-Displacement (CD) analysis has proven to be a powerful tool for a quantitative characterization of the electron-density flow occurring upon chemical bonding along a suitably chosen interaction axis. In several classes of interesting intermolecular interactions, however, an interaction axis cannot be straightforwardly defined, and the CD analysis loses consistency and usefulness. In this article, we propose a general, flexible reformulation of the CD analysis capable of providing a quantitative view of the charge displacement along custom curvilinear paths. The new scheme naturally reduces to ordinary CD analysis if the path is chosen to be a straight line. An implementation based on a discrete sampling of the electron densities and a Voronoi space partitioning is described and shown in action on two test cases of a metal-carbonyl and a pyridine-ammonia complex.
荷移（CD）分析已被证明是一种强大的工具，可用于定量描述沿适当选择的相互作用轴发生的化学键合过程中的电子密度流。然而，在几类有趣的分子间相互作用中，无法直接定义相互作用轴，此时 CD 分析失去了一致性和实用性。在本文中，我们提出了一种 CD 分析的通用、灵活的重构方案，该方案能够沿自定义曲线路径提供电荷位移的定量视图。如果选择的路径为直线，则新方案自然会简化为普通的 CD 分析。本文描述了一种基于电子密度离散采样和 Voronoi 空间划分的实现，并在金属羰基和吡啶-氨络合物的两个测试案例中展示了其实际应用。
