H-bond competition experiments in solution and the solid state
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McKenzie, J., Feeder, N., & Hunter, C. (2015). H-bond competition experiments in solution and the solid state. CrystEngComm, 18 394-397. https://doi.org/10.1039/C5CE02223A
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 Hbond 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.
We acknowledge the financial support from the EPSRC through a CASE award scheme in collaboration with the Cambridge Crystallographic Data Centre.
External DOI: https://doi.org/10.1039/C5CE02223A
This record's URL: https://www.repository.cam.ac.uk/handle/1810/252859