In silico Design of Supramolecules from Their Precursors: Odd–Even Effects in Cage-Forming Reactions | Zendy

Kim E. Jelfs | Zendy; Edward G. B. Eden | Zendy; Jamie L. Culshaw | Zendy; Stephen Shakespeare | Zendy; Edward O. PyzerKnapp | Zendy; Hugh P. G. Thompson | Zendy; John Bacsa | Zendy; Graeme M. Day | Zendy; Dave J. Adams | Zendy; Andrew I. Cooper | Zendy

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In silico Design of Supramolecules from Their Precursors: Odd–Even Effects in Cage-Forming Reactions

Author(s) -

Kim E. Jelfs,

Edward G. B. Eden,

Jamie L. Culshaw,

Stephen Shakespeare,

Edward O. PyzerKnapp,

Hugh P. G. Thompson,

John Bacsa,

Graeme M. Day,

Dave J. Adams,

Andrew I. Cooper

Publication year - 2013

Publication title -

journal of the american chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 7.115

H-Index - 612

eISSN - 1520-5126

pISSN - 0002-7863

DOI - 10.1021/ja404253j

Subject(s) - chemistry , cage , alternation (linguistics) , imine , in silico , molecule , conformational isomerism , crystallography , computational chemistry , organic chemistry , catalysis , biochemistry , mathematics , combinatorics , gene , philosophy , linguistics

We synthesize a series of imine cage molecules where increasing the chain length of the alkanediamine precursor results in an odd-even alternation between [2 + 3] and [4 + 6] cage macrocycles. A computational procedure is developed to predict the thermodynamically preferred product and the lowest energy conformer, hence rationalizing the observed alternation and the 3D cage structures, based on knowledge of the precursors alone.

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