ROGDAS QTAIM

<p><strong>Summary</strong></p> <p>View&nbsp;of the geometry and QTAIM critical points (CPs) of the ROGDAS cryptand(2.1.1)-lithium 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:10.5281/zenodo.19966.</p> <ul> <li><em>rogdas_extra_path.an.png</em>: Red arrow indicates a&nbsp;(3,+1)&nbsp;CP among a group of hydrogen atoms, connected to a (3,+3) CP partially hidden by a C-C bond; blue arrows indicate line&nbsp;CPs between Li and the two N atoms, where the interatomic distances (2.329 Angstroem) are large enough that the software does not assign them as bonded.</li> </ul> <p>&nbsp;</p> <p><strong>Legend</strong></p> <p>Atoms: H (white), C (beige), O (red), N (blue), Li&nbsp;(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>