0544076 - ÚMCH 2022 RIV CH eng J - Článek v odborném periodiku
Czernek, Jiří - Brus, JiříOn 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
Grant CEP: GA MŠMT(CZ) LTAUSA18011
Grant ostatní: AV ČR(CZ) StrategieAV21/10
Program: StrategieAV
Výzkumná infrastruktura: e-INFRA CZ - 90140; ELIXIR-CZ - 90047
Institucionální podpora: RVO:61389013
Klíčová slova: non-covalent interactions * supramolecular capsules * interaction energy
Obor OECD: Physical chemistry
Impakt faktor: 4.927, rok: 2021
Způsob publikování: Open access
https://doi.org/10.3390/molecules26154431A 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.
Trvalý link: http://hdl.handle.net/11104/0321906
