Issue 19, 2012

Cooperative effects of hydrogen, lithium and halogen bonding on F–H/Li⋯OH2 complexes

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/Li⋯OH2 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.

Graphical abstract: Cooperative effects of hydrogen, lithium and halogen bonding on F–H/Li⋯OH2 complexes

Article information

Article type
Paper
Submitted
20 Jan 2012
Accepted
15 Mar 2012
First published
15 Mar 2012

Phys. Chem. Chem. Phys., 2012,14, 6883-6888

Cooperative effects of hydrogen, lithium and halogen bonding on F–H/Li⋯OH2 complexes

S. A. C. McDowell and H. K. Yarde, Phys. Chem. Chem. Phys., 2012, 14, 6883 DOI: 10.1039/C2CP40203C

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