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Issue 19, 2012
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Cooperative effects of hydrogen, lithium and halogen bonding on F–H/Li⋯OH2 complexes

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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

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Publication details

The article was received on 20 Jan 2012, accepted on 15 Mar 2012 and first published on 15 Mar 2012


Article type: Paper
DOI: 10.1039/C2CP40203C
Citation: Phys. Chem. Chem. Phys., 2012,14, 6883-6888
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    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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