Cage Doubling: Solvent-Mediated Re-equilibration of a [3 + 6] Prismatic Organic Cage to a Large [6 + 12] Truncated Tetrahedron

Chloe J. Pugh; Valentina Santolini; Rebecca L. Greenaway; Marc A. Little; Michael E. Briggs; Kim E. Jelfs; Andrew I. Cooper

doi:10.1021/acs.cgd.7b01422

Cage Doubling: Solvent-Mediated Re-equilibration of a [3 + 6] Prismatic Organic Cage to a Large [6 + 12] Truncated Tetrahedron

Chloe J. Pugh, Valentina Santolini, Rebecca L. Greenaway, Marc A. Little, Michael E. Briggs, Kim E. Jelfs^*, Andrew I. Cooper^*

^*Corresponding author for this work

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

34 Citations (Scopus)

3 Downloads (Pure)

Abstract

We show that a [3 + 6] trigonal prismatic imine (a) cage can rearrange stoichiometrically and structurally to form a [6 + 12] cage (b) with a truncated tetrahedral shape. Molecular simulations rationalize why this rearrangement was only observed for the prismatic [3 + 6] cage TCC1 but not for the analogous [3 + 6] cages, TCC2 and TCC3. Solvent was found to be a dominant factor in driving this rearrangement.

Original language	English
Pages (from-to)	2759-2764
Number of pages	6
Journal	Crystal Growth and Design
Volume	18
Issue number	5
DOIs	https://doi.org/10.1021/acs.cgd.7b01422
Publication status	Published - 2 May 2018

Keywords

Crystal Structure
energy
Molecular Structure
Molecules
Solvents

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

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title = "Cage Doubling: Solvent-Mediated Re-equilibration of a [3 + 6] Prismatic Organic Cage to a Large [6 + 12] Truncated Tetrahedron",

abstract = "We show that a [3 + 6] trigonal prismatic imine (a) cage can rearrange stoichiometrically and structurally to form a [6 + 12] cage (b) with a truncated tetrahedral shape. Molecular simulations rationalize why this rearrangement was only observed for the prismatic [3 + 6] cage TCC1 but not for the analogous [3 + 6] cages, TCC2 and TCC3. Solvent was found to be a dominant factor in driving this rearrangement.",

keywords = "Crystal Structure, energy, Molecular Structure, Molecules, Solvents",

author = "Pugh, {Chloe J.} and Valentina Santolini and Greenaway, {Rebecca L.} and Little, {Marc A.} and Briggs, {Michael E.} and Jelfs, {Kim E.} and Cooper, {Andrew I.}",

note = "Publisher Copyright: {\textcopyright} 2018 American Chemical Society.",

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doi = "10.1021/acs.cgd.7b01422",

language = "English",

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AU - Pugh, Chloe J.

AU - Santolini, Valentina

AU - Greenaway, Rebecca L.

AU - Little, Marc A.

AU - Briggs, Michael E.

AU - Jelfs, Kim E.

AU - Cooper, Andrew I.

PY - 2018/5/2

Y1 - 2018/5/2

N2 - We show that a [3 + 6] trigonal prismatic imine (a) cage can rearrange stoichiometrically and structurally to form a [6 + 12] cage (b) with a truncated tetrahedral shape. Molecular simulations rationalize why this rearrangement was only observed for the prismatic [3 + 6] cage TCC1 but not for the analogous [3 + 6] cages, TCC2 and TCC3. Solvent was found to be a dominant factor in driving this rearrangement.

AB - We show that a [3 + 6] trigonal prismatic imine (a) cage can rearrange stoichiometrically and structurally to form a [6 + 12] cage (b) with a truncated tetrahedral shape. Molecular simulations rationalize why this rearrangement was only observed for the prismatic [3 + 6] cage TCC1 but not for the analogous [3 + 6] cages, TCC2 and TCC3. Solvent was found to be a dominant factor in driving this rearrangement.

KW - Crystal Structure

KW - energy

KW - Molecular Structure

KW - Molecules

KW - Solvents

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Cage Doubling: Solvent-Mediated Re-equilibration of a [3 + 6] Prismatic Organic Cage to a Large [6 + 12] Truncated Tetrahedron

Abstract

Keywords

ASJC Scopus subject areas

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