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On the many-body expansion of an interaction energy of some supramolecular halogen-containing capsules
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SYSNO ASEP 0544076 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title On the many-body expansion of an interaction energy of some supramolecular halogen-containing capsules Author(s) Czernek, Jiří (UMCH-V) RID
Brus, Jiří (UMCH-V) RID, ORCIDArticle number 4431 Source Title Molecules. - : MDPI
Roč. 26, č. 15 (2021)Number of pages 9 s. Language eng - English Country CH - Switzerland Keywords non-covalent interactions ; supramolecular capsules ; interaction energy Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects LTAUSA18011 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Research Infrastructure e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob
ELIXIR-CZ - 90047 - Ústav organické chemie a biochemie AV ČR, v. v. i.Method of publishing Open access Institutional support UMCH-V - RVO:61389013 UT WOS 000682165500001 EID SCOPUS 85111557579 DOI 10.3390/molecules26154431 Annotation 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. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2022 Electronic address https://doi.org/10.3390/molecules26154431
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