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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Cooperative effects of hydrogen, lithium and halogen bonding on F-H/LiOH2 complexes
Sean A C McDowell1, Hasina K Yarde
1Department of Biological and Chemical Sciences, The University of the West Indies, Cave Hill Campus, Cave Hill, Barbados. sacm@mail.com.
Abstract:
A comparative computational study of the cooperative effect of hydrogen-, lithium- and halogen-bonding on model F-H and F-Li complexes with H2O was undertaken at the MP2/6-311++G(d,p) level of theory. The general trend of increased attraction or a positive cooperative effect on introduction of a third molecule to the F-H/LiOH2 dimer shows that lithium bonding has the greatest effect, followed by hydrogen bonding and then halogen bonding. The computed three-body nonadditive energy has a more substantial contribution to the interaction energy of the cyclic trimers than to the open linear trimer clusters.
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