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

39 Citations (Scopus)

43 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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10.1021/acs.cgd.7b01422Licence: CC BY

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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.",

year = "2018",

month = may,

day = "2",

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

language = "English",

volume = "18",

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journal = "Crystal Growth and Design",

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publisher = "American Chemical Society",

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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

UR - https://www.scopus.com/pages/publications/85046353093

U2 - 10.1021/acs.cgd.7b01422

DO - 10.1021/acs.cgd.7b01422

M3 - Article

AN - SCOPUS:85046353093

SN - 1528-7483

VL - 18

SP - 2759

EP - 2764

JO - Crystal Growth and Design

JF - Crystal Growth and Design

IS - 5

ER -

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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