54
Views
2
CrossRef citations to date
0
Altmetric
60th Sanibel Symposium

Stacking interactions in cavity-containing molecular structures built from acylphloroglucinols: a computational study

Article: e1800852 | Received 06 May 2020, Accepted 20 Jul 2020, Published online: 06 Aug 2020
 

Abstract

Computational studies of cavity-containing molecular structures built from acylphloroglucinol units had shown that the bowl-shaped structures are likely the deepest and most tightly-textured bowls that can be obtained from hydroxybenzenes, and that tube-shaped structures exhibit tight texture with alternatingly higher and lower levels of the benzene rings of the building units. Because of the mutual positions of the aromatic rings in the walls of the cavity, stacking interactions can be expected to play significant roles. The current work presents the results of a computational study in which the previously calculated bowl-shaped and tube-shaped structures were recalculated using the same DFT/B3LYP/6-31 + G(d,p) level of theory, with the inclusion of the Grimme correction to take stacking interactions into account. The energy lowering and the changes in other molecular properties − with respect to the results of calculations without the Grimme correction − are analysed in terms of the shapes of the structures (bowl- or tube-shaped), the number and types of monomeric units constituting it, the symmetry type, and the conformer type. The results confirm the significance of the stacking interactions for cavity-containing structures built from acylphloroglucinols.

GRAPHICAL ABSTRACT

Acknowledgments

The author expresses her gratitude to the Centre for High Performance Computing in Cape Town (South Africa) for providing the facilities to perform the calculations

Disclosure statement

No potential conflict of interest was reported by the author(s).

Log in via your institution

Log in to Taylor & Francis Online

PDF download + Online access

  • 48 hours access to article PDF & online version
  • Article PDF can be downloaded
  • Article PDF can be printed
USD 61.00 Add to cart

Issue Purchase

  • 30 days online access to complete issue
  • Article PDFs can be downloaded
  • Article PDFs can be printed
USD 886.00 Add to cart

* Local tax will be added as applicable

Related Research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.