GAVFIS QTAIM

<p><strong>Summary</strong></p> <p>Three views of the geometry and QTAIM critical points (CPs) of the GAVFIS cryptand(2.2.2)-potassium electride (CSD).&nbsp;QTAIM analysis performed using MultiWFN v3.3.7 (Lu and Chen, 2012; doi:10.1002/jcc.22885), arising from discussion in the comments of a post on the blog of Dr. Henry Rzepa:&nbsp;http://www.ch.imperial.ac.uk/rzepa/blog/?p=14272. The wavefunction analyzed was the .wfn file&nbsp;generated by Dr. Rzepa,&nbsp;doi:10.14469/ch/191354.</p> <ul> <li><em>gavfis.an.png</em>: Red arrows indicate the three non-nuclear attractors found by MultiWFN</li> <li><em>gavfis_extra_path.an.png</em>: Red arrows indicate the line-paths found between select (3,+1) and (3,+3) CPs; the blue arrow indicates a path (grey line) found between two (3,+1) CPs</li> <li><em>gavfis_ep_angled.an.png</em>: Rotated view of these line-paths, highlighting the asymmetry of the found paths. The red arrows indicate (3,+1) CPs internal to the structure that are&nbsp;not included in the network of line-paths.</li> </ul> <p>&nbsp;</p> <p><strong>Legend</strong></p> <p>Atoms: H (white), C (beige), O (red), N (blue), K (salmon)</p> <p>CPs: (3,-3) purple, (3,-1) orange, (3,+1) yellow, (3,+3) green. The&nbsp;(3,-3) CPs at atomic centers are masked by the atoms themselves.</p> <p>Light green lines are heuristically determined chemical bonds; orange lines are line-paths connecting (3,-3) and (3,-1) CPs; dark green lines are line-paths connecting (3,+3) and (3,+1) CPs.</p>