Figure 1: Energy-optimized adsorption geometries.
From: Towards first-principles molecular design of liquid crystal-based chemoresponsive systems
Shown are the minimum energy structures of metal cations (Men+) bound to (a) benzonitrile (PhCN) and (b) dimethyl methylphosphonate (DMMP). Structural details for all cations studied are given in Supplementary Tables 3 and 4.
