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Molecules of the 12 months -2022. A better take a look at the Megalo-Cavitands. « Henry Rzepa’s Weblog

Within the earlier submit, I mentioned how information related to two of the candidates for molecules of the 12 months – 2022 might be retrieved after which used to examine their three dimensional constructions. Right here I deal with the extremely massive cavitands just lately reported[1]. As I famous, these have an related information coordinate archive printed on Zenodo (DOI: 10.5281/zenodo.6953961) though this isn’t cited within the article itself.

Proven under are the coordinates of the A4-T molecule containing C70, the primary being optimized on the PM6 degree and the second on the PM7 degree. The obvious distinction is that every one the shut C-H…H-C contacts of the host molecule shrink from between ~4Å to 2.6Å at PM6 geometries, right down to about 2.1Å for PM7, a contraction of a minimum of 0.5Å. Additionally, the hole between the host and the visitor reduces from round 4.2Å to three.45 Å (a distance typical of π-π stacking by the best way), a big discount of ~0.75Å. Click on on the 2 photos under to view this mannequin.

The distinction within the dispersion phrases for these two geometries emerges as 36.6 kcal/mol decrease for the PM7 optimised geometry in comparison with the unique PM6 geometry, a big stabilisation. FAIR information is at DOI: 10.14469/hpc/12022 if you wish to analyse the cavity sizes additional.

Proven under is the NCI (non-covalent-interaction) floor, computed on the PM7 geometry and utilizing the MNDO wavefunction. This illustrates the stabilisations occuring from the non-covalent density (takes a short time to load).

This submit has DOI: 10.14469/hpc/12027



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