Dynamic chiral cyclohexanohemicucurbit[12]uril.

Mishra, Kamini A; Adamson, Jasper; Öeren, Mario; Kaabel, Sandra; Fomitsenko, Maria; Aav, Riina

Mishra, Kamini A; Adamson, Jasper; Öeren, Mario; Kaabel, Sandra; Fomitsenko, Maria; Aav, Riina.

Afiliación

Mishra KA; Department of Chemistry and Biotechnology, Tallinn University of Technology, Akadeemia tee 15, 12618 Tallinn, Estonia. riina.aav@taltech.ee.
Adamson J; Chemical Physics Laboratory, National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, 12618 Tallinn, Estonia.
Öeren M; Optibrium Limited, F5-6 Blenheim House, Denny End Road, Cambridge, CB25 9PB, UK.
Kaabel S; Department of Chemistry and Biotechnology, Tallinn University of Technology, Akadeemia tee 15, 12618 Tallinn, Estonia. riina.aav@taltech.ee and Department of Chemistry, McGill University, 801 Sherbrooke Street West, H3A 0B8, Montreal, Quebec, Canada.
Fomitsenko M; Department of Chemistry and Biotechnology, Tallinn University of Technology, Akadeemia tee 15, 12618 Tallinn, Estonia. riina.aav@taltech.ee.
Aav R; Department of Chemistry and Biotechnology, Tallinn University of Technology, Akadeemia tee 15, 12618 Tallinn, Estonia. riina.aav@taltech.ee.

Chem Commun (Camb) ; 56(93): 14645-14648, 2020 Nov 24.

Article en En | MEDLINE | ID: mdl-33155596

RESUMEN

NMR spectroscopy and DFT modeling studies of chiral cyclohexanohemicucurbit[12]uril indicate that the macrocycle adopts a concave octagonal shape with two distinct conformational flexibilities in solution. Methylene bridge flipping occurs at temperatures above 265 K, while urea monomers rotate at temperatures above 308 K, resulting in the loss of confined space within the macrocycle.

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chem Commun (Camb) Asunto de la revista: QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Estonia

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