Dynamic chiral cyclohexanohemicucurbit[12]uril

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

doi:10.1039/d0cc06817a

Dynamic chiral cyclohexanohemicucurbit[12]uril

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

Not published at Aalto University

Research output: Contribution to journal › Article › Scientific › peer-review

7 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	14645-14648
Number of pages	4
Journal	Chemical Communications
Volume	56
Issue number	93
DOIs	https://doi.org/10.1039/d0cc06817a
Publication status	Published - 4 Dec 2020
MoE publication type	A1 Journal article-refereed

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title = "Dynamic chiral cyclohexanohemicucurbit[12]uril",

abstract = "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.",

author = "Mishra, {Kamini A.} and Jasper Adamson and Mario {\"O}eren and Sandra Kaabel and Maria Fomit{\v s}enko and Riina Aav",

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AU - Mishra, Kamini A.

AU - Adamson, Jasper

AU - Öeren, Mario

AU - Kaabel, Sandra

AU - Fomitšenko, Maria

AU - Aav, Riina

PY - 2020/12/4

Y1 - 2020/12/4

N2 - 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.

AB - 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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VL - 56

SP - 14645

EP - 14648

JO - Chemical Communications

JF - Chemical Communications

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ER -

Dynamic chiral cyclohexanohemicucurbit[12]uril

Abstract

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