GAVFIS QTAIM

Summary

Three views of the geometry and QTAIM critical points (CPs) of the GAVFIS cryptand(2.2.2)-potassium electride (CSD). 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: http://www.ch.imperial.ac.uk/rzepa/blog/?p=14272. The wavefunction analyzed was the .wfn file generated by Dr. Rzepa, doi:10.14469/ch/191354.

• gavfis.an.png: Red arrows indicate the three non-nuclear attractors found by MultiWFN
• gavfis_extra_path.an.png: 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
• gavfis_ep_angled.an.png: 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 not included in the network of line-paths.

Legend

Atoms: H (white), C (beige), O (red), N (blue), K (salmon)

CPs: (3,-3) purple, (3,-1) orange, (3,+1) yellow, (3,+3) green. The (3,-3) CPs at atomic centers are masked by the atoms themselves.

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.