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-Reference-Cited by-同舟云学术

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

Published:2018 Issue:46 Volume:20 Page:29325-29332
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Olea Ulloa Carolina¹²³⁴⁵,Ponce-Vargas Miguel⁶⁷⁸⁹¹⁰^ORCID,Muñoz-Castro Alvaro¹²³⁴⁵^ORCID

Affiliation:

1. Laboratorio de Química Inorgánica y Materiales Moleculares

2. Facultad de Ingeniería

3. Universidad Autónoma de Chile

4. San Miguel

5. Chile

6. Université Paris-Est

7. Laboratoire Modélisation et Simulation

8. Multi Echelle

9. MSME UMR 8208 CNRS

10. 77454 Marne-la-Vallée

Abstract

The versatility in the formation of host–guest species between the cucurbituril host and the dihalogen guest is studied via DFT calculations.

Funder

Fondo Nacional de Desarrollo Científico y Tecnológico

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP04936J

Reference89 articles.

1. I. Ueber Condensationsproducte aus Glycoluril und Formaldehyd

2. Taming fluorescent dyes with cucurbituril

3. Fluorescence Enhancement of Curcumin upon Inclusion into Cucurbituril

4. Ultrastable Rhodamine with Cucurbituril

5. Cucurbituril

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