H-bond competition experiments in solution and the solid state

The H-bonding outcomes in crystal structures of simple molecules, where two potential H-bonds can be formed, have been used to calculate relative H-bond probabilities for 59 combinations of H-bond donors and H-bond acceptors. H-bond probabilities are shown to correlate well with the difference in so...

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Veröffentlicht in:	CrystEngComm 2016-01, Vol.18 (3), p.394-397
Hauptverfasser:	McKenzie, James, Feeder, Neil, Hunter, Christopher A
Format:	Artikel
Sprache:	eng
Schlagworte:	Competition Correlation Crystal structure Free energy Mathematical analysis Solid state
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description	The H-bonding outcomes in crystal structures of simple molecules, where two potential H-bonds can be formed, have been used to calculate relative H-bond probabilities for 59 combinations of H-bond donors and H-bond acceptors. H-bond probabilities are shown to correlate well with the difference in solution phase free energy between the two competing H-bonds. When two different H-bond acceptors compete for a single H-bond donor, the outcomes in crystal structures of simple molecules are consistent with the results of solution phase measurements in non-polar solvents.
doi_str_mv	10.1039/c5ce02223a
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source	Royal Society Of Chemistry Journals; Alma/SFX Local Collection
subjects	Competition Correlation Crystal structure Free energy Mathematical analysis Solid state
title	H-bond competition experiments in solution and the solid state
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