Nature of cucurbituril-halogen encapsulation. Structural and interaction energy consideration in the X2@CB[: N] (X = Cl, Br, I, n = 6, 7, 8) from relativistic DFT calculations

Olea Ulloa C.; Ponce-Vargas M.; Muñoz-Castro A.

dc.contributor.author	Olea Ulloa C.
dc.contributor.author	Ponce-Vargas M.
dc.contributor.author	Muñoz-Castro A.
dc.date.accessioned	2020-09-02T22:24:46Z
dc.date.available	2020-09-02T22:24:46Z
dc.date.issued	2018
dc.identifier	10.1039/c8cp04936j
dc.identifier.citation	20, 46, 29325-29332
dc.identifier.issn	14639076
dc.identifier.uri	https://hdl.handle.net/20.500.12728/5638
dc.description	The formation of host-guest species is a relevant issue in the obtaining of supramolecular arrays. In this work, the encapsulation of dihalogen molecules into different cucurbituril hosts allows further evaluation of the role of size and interaction energy for the stabilization of host-guest species. Our results for the X2@CB[n] (X = Cl, Br, I, n = 6, 7, 8) series, allow exploration of the hosts providing increasing cavity sizes, resulting in different host-guest scenarios. It is found that the interaction is mostly given by London type interactions (59% to 65%), followed by the electrostatic character of the interaction (31-27%). For species with a packing coefficient (PC) within the suggested favorable range (PC = 55-68%), and lower, the strength of the stabilizing electrostatic interaction and covalent character, and the repulsive Pauli term, remain similar. Moreover, the dispersion term varies to a large extent, owing to its relation to the available interacting internal face of CB[n], which is less in n = 7 and 8 counterparts. Hence, greater host flexibility is able to maximize the host-guest interactions, where this feature can be viewed as an interesting characteristic towards molecular recognition capabilities, which can be further studied in other related species such as cyclodextrins, pillararenes and other supramolecular hosts. This journal is © the Owner Societies.
dc.language.iso	en
dc.publisher	Royal Society of Chemistry
dc.title	Nature of cucurbituril-halogen encapsulation. Structural and interaction energy consideration in the X2@CB[: N] (X = Cl, Br, I, n = 6, 7, 8) from relativistic DFT calculations
dc.type	Article

Ficheros en el ítem

Nombre:: item_2-s2.0-85057248319.pdf
Tamaño:: 2.286Kb
Formato:: PDF

Ver/

Este ítem aparece en la(s) siguiente(s) colección(ones)

Artículos científicos

Mostrar el registro sencillo del ítem

Repositorio Académico

Nature of cucurbituril-halogen encapsulation. Structural and interaction energy consideration in the X2@CB[: N] (X = Cl, Br, I, n = 6, 7, 8) from relativistic DFT calculations

Ficheros en el ítem

Este ítem aparece en la(s) siguiente(s) colección(ones)

Ítems relacionados

[2.2.2]Paracyclophane, preference for η6 or η18 coordination mode including Ag(I) and Sn(II): A survey into the cation-π interaction nature through relativistic DFT calculations (2020) ﻿

Formation of Coinage-Metal⋯Fullerene Adducts. Evaluation of the Interaction Nature between Triangular Coinage Metal Complexes (M3 = Cu, Ag, and Au) and C60 through Relativistic Density Functional Theory Calculations (2020) ﻿

On the cation–π capabilities of small all sp2-carbon host structures. Evaluation of [6.8]3cyclacene from relativistic DFT calculations (2020) ﻿

[2.2.2]Paracyclophane, preference for η6 or η18 coordination mode including Ag(I) and Sn(II): A survey into the cation-π interaction nature through relativistic DFT calculations (2020)

Formation of Coinage-Metal⋯Fullerene Adducts. Evaluation of the Interaction Nature between Triangular Coinage Metal Complexes (M3 = Cu, Ag, and Au) and C60 through Relativistic Density Functional Theory Calculations (2020)

On the cation–π capabilities of small all sp2-carbon host structures. Evaluation of [6.8]3cyclacene from relativistic DFT calculations (2020)