Trinity Biomedical Sciences Institute, School of Chemistry, The University of Dublin, Trinity College, Dublin, Dublin 2, Ireland.
Irish Centre For High-End Computing, 7 Floor, The Tower, Grand Canal Quay, Dublin 2 D02 HP83, Ireland.
J Phys Chem A. 2021 Jun 10;125(22):4741-4749. doi: 10.1021/acs.jpca.1c00830. Epub 2021 Jun 1.
In the present paper, we report the quantitative evaluation of the electron density shift (EDS) maps within different complexes. Values associated with the total EDS maps exhibited good correlation with different quantities such as interaction energies, , intermolecular distances, bond critical points, and LMOEDA energy decomposition terms. Besides, EDS maps at different cutoffs were also evaluated and related with the interaction energies values. Finally, EDS maps and their corresponding values are found to correlate with within systems with cooperative effects. To our knowledge, this is the first time that the EDS has been quanitatively evaluated.
在本文中，我们报告了不同配合物中电子密度位移（EDS）图谱的定量评估。与总 EDS 图谱相关的值与相互作用能、分子间距离、键临界点和 LMOEDA 能量分解项等不同量之间表现出良好的相关性。此外，还评估了不同截止值下的 EDS 图谱，并将其与相互作用能值相关联。最后，发现具有协同效应的体系中，EDS 图谱及其相应值与相关。据我们所知，这是首次对 EDS 进行定量评估。
