NDLI: Role of chloroform and dichloromethane solvent molecules in crystal packing: an interaction propensity study.

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Role of chloroform and dichloromethane solvent molecules in crystal packing: an interaction propensity study.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Allen, Frank H. Wood, Peter A. Galek, Peter T. A.
Description	Country affiliation: United kingdom Author Affiliation: Allen FH ( Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England. allen@ccdc.cam.ac.uk)
Abstract	Using the Cambridge Structural Database (CSD), it is shown that the acidic C-H donors of chloroform and dichloromethane, respectively, form hydrogen bonds with N, O, S, halides or carbon-bound halogens in 82% and 77% of structures in which such interactions can occur. This hydrogen-bond potency is retained to a significant degree even in the presence of the more conventional O-H and N-H donors. The hydrogen-bond propensities exhibited by the C-H protons in CHCl3 and CH2Cl2 are similar to those of the acetylenic C-C≡C-H proton. However, involvement of the Cl atoms of CHCl3 and CH2Cl2 in non-bonded interactions is rather limited: the propensities for formation of (O or N)-H...Cl bonds are only 6% in both cases, while the propensities for the formation of halogen-halogen bonds is generally <â15%, with only Cl...Br interactions having slightly higher values. While C(phenyl)-H...Cl interactions are commonly observed, they are of low propensity and have distances at the upper end of the van der Waals limit. We conclude that the acidic C-H protons in chloroform and dichloromethane solvent molecules play a clear role in the involvement of these molecules in molecular aggregation in crystal structures, and this is exemplified by hydrogen-bond predictions made using the statistical propensity tool which is now part of the CSD system.
File Format	HTM / HTML
ISSN	20525192
e-ISSN	20525206
Journal	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Issue Number	Pt 4
Volume Number	69
Language	English
Publisher	Wiley-Blackwell
Publisher Date	2013-08-01
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Analytical Discipline Chemistry Techniques Chloroform Chemistry Methylene Chloride Crystallography, X-ray Hydrogen Bonding Models, Molecular Solvents
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Medicine Atomic and Molecular Physics, and Optics Metals and Alloys Electronic, Optical and Magnetic Materials

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