On the many-body expansion of an interaction energy of some supramolecular halogen-containing capsules

0544076 - ÚMCH 2022 RIV CH eng J - Journal Article
Czernek, Jiří - Brus, Jiří
On the many-body expansion of an interaction energy of some supramolecular halogen-containing capsules.
Molecules. Roč. 26, č. 15 (2021), č. článku 4431. E-ISSN 1420-3049
R&D Projects: GA MŠMT(CZ) LTAUSA18011
Grant - others:AV ČR(CZ) StrategieAV21/10
Program: StrategieAV
Research Infrastructure: e-INFRA CZ - 90140; ELIXIR-CZ - 90047
Institutional support: RVO:61389013
Keywords : non-covalent interactions * supramolecular capsules * interaction energy
OECD category: Physical chemistry
Impact factor: 4.927, year: 2021
Method of publishing: Open access
https://doi.org/10.3390/molecules26154431

A tetramer model was investigated of a remarkably stable iodine-containing supramolecular capsule that was most recently characterized by other authors, who described emergent features of the capsule’s formation. In an attempt to address the surprising fact that no strong pair-wise interactions between any of the respective components were experimentally detected in condensed phases, the DFT (density-functional theory) computational model was used to decompose the total stabilization energy as a sum of two-, three- and four-body contributions. This model considers complexes formed between either iodine or bromine and the crucial D4d-symmetric form of octaaryl macrocyclic compound cyclo[8](1,3-(4,6-dimethyl)benzene that is surrounded by arenes of a suitable size, namely, either corannulene or coronene. A significant enthalpic gain associated with the formation of investigated tetramers was revealed. Furthermore, it is shown that the total stabilization of these complexes is dominated by binary interactions. Based on these findings, comments are made regarding the experimentally observed behavior of related multicomponent mixtures.
Permanent Link: http://hdl.handle.net/11104/0321906