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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

Volume Title

18

Publisher

Royal Society of Chemistry (RSC)
Sponsorship
We acknowledge the financial support from the EPSRC through a CASE award scheme in collaboration with the Cambridge Crystallographic Data Centre.