H-bond competition experiments in solution and the solid state
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Authors
McKenzie, J
Feeder, N
Hunter, CA
Abstract
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.
Description
Keywords
3402 Inorganic Chemistry, 34 Chemical Sciences
Journal Title
CrystEngComm
Conference Name
Journal ISSN
1466-8033
1466-8033
1466-8033
Volume Title
18
Publisher
Royal Society of Chemistry (RSC)
Publisher DOI
Sponsorship
We acknowledge the financial support from the EPSRC through a CASE award scheme in collaboration with the Cambridge Crystallographic Data Centre.