Issue 7, 2010

Truly prospective prediction: inter- and intramolecular hydrogen bonding

Abstract

Accurately predicting which H-bonds might form in an organic crystal structure is demonstrated in a prospective, chronological setting using our recently developed method. The extent of correct classification for present and absent H-bonds is assessed whereby training and trial data are separated on the basis of age; the choice of cut-off is termed the model date. An encouragingly high predictivity is maintained for H-bonds in target structures published over the last 7–8 years, indicating promising future application toward novel structures. Predictions are computed using probability models trained for chosen target compounds using existing crystal structures in the public domain. An extension to the prediction of intramolecular H-bonds is also applied and is seen to be significant when considering the combination of possible H-bonds for target structures. Two target systems are selected for illustration: an amino-chloride salt hydrate and an amido-carboxylic acid.

Graphical abstract: Truly prospective prediction: inter- and intramolecular hydrogen bonding

Supplementary files

Article information

Article type
Paper
Submitted
04 Jan 2010
Accepted
02 Mar 2010
First published
15 Apr 2010

CrystEngComm, 2010,12, 2091-2099

Truly prospective prediction: inter- and intramolecular hydrogen bonding

P. T. A. Galek, L. Fábián and F. H. Allen, CrystEngComm, 2010, 12, 2091 DOI: 10.1039/B927246A

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