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

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

Open Access

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

Author(s) -

C. J. Pugh,

Valentina Santolini,

Rebecca L. Greenaway,

Marc A. Little,

Michael E. Briggs,

Kim E. Jelfs,

Andrew I. Cooper

Publication year - 2018

Publication title -

crystal growth and design

Language(s) - English

Resource type - Journals

eISSN - 1528-7505

pISSN - 1528-7483

DOI - 10.1021/acs.cgd.7b01422

Subject(s) - cage , tetrahedron , chemistry , crystallography , imine , trigonal prismatic molecular geometry , solvent , stoichiometry , trigonal crystal system , cage effect , stereochemistry , molecule , crystal structure , combinatorics , octahedron , organic chemistry , mathematics , catalysis

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.

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