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Issue 9, 2013
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Analysis of supramolecular complex energetics in artificial replicators

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Abstract

The energetics of complex formation in a number of artificial self-replicating systems has been studied by density functional theory calculations. Complex stabilities were dissected into stabilizing contributions from hydrogen bonding, dispersion, electrostatics, and destabilizing distortions of monomers from their optimum geometries. Strong cooperative effects were identified in all systems, and dispersion and electrostatics contribute more to the overall energies of complex formation than hydrogen bonding in some systems.

Graphical abstract: Analysis of supramolecular complex energetics in artificial replicators

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Supplementary files

Article information


Submitted
01 May 2013
Accepted
25 Jun 2013
First published
27 Jun 2013

Chem. Sci., 2013,4, 3591-3600
Article type
Edge Article

Analysis of supramolecular complex energetics in artificial replicators

A. Dieckmann and K. N. Houk, Chem. Sci., 2013, 4, 3591
DOI: 10.1039/C3SC51192H

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