Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap

作者：Piotr de Silva, Clémence Corminbœuf · 发表于：Journal of Chemical Theory and Computation · 年份：2014 · DOI：10.1021/ct500490b · 被引用次数：243 · 研究领域：Machine Learning in Materials Science、Crystallography and molecular interactions、Computational Drug Discovery Methods

We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a strong overlap of shell, atomic, or molecular densities. We show that this approach is successful in describing a variety of bonding patterns as well as nonbonding contacts. The Density Overlap Regions Indicator (DORI) analysis is also exploited to visualize and quantify the concept of electronic compactness in supramolecular chemistry. In particular, the scalar field is used to compare the compactness in molecular crystals, with a special emphasis on quaterthiophene derivatives with enhanced charge mobilities.