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Issue 24, 2014
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A reduced radial potential energy function for the halogen bond and the hydrogen bond in complexes B⋯XY and B⋯HX, where X and Y are halogen atoms

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Abstract

It is shown by considering 76 halogen- and hydrogen-bonded complexes B⋯XY and B⋯HX (where B is a Lewis base N2, CO, C2H2, C2H4, H2S, HCN, H2O, PH3 or NH3 and X, Y are F, Cl, Br or I) that the intermolecular stretching force constants kσ (determined from experimental centrifugal distortion constants via a simple model) and the intermolecular dissociation energies Dσ (calculated at the CCSD(T)(F12*)/cc-pVDZ-F12 level of theory) are related by Dσ = Cσkσ, where Cσ = 1.50(3) × 103 m2 mol−1. This suggests that one-dimensional functions implying direct proportionality of Dσ and kσ, (e.g. a Morse or Rydberg function) might serve as reduced radial potential energy functions for such complexes.

Graphical abstract: A reduced radial potential energy function for the halogen bond and the hydrogen bond in complexes B⋯XY and B⋯HX, where X and Y are halogen atoms

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Publication details

The article was received on 03 Apr 2014, accepted on 01 May 2014 and first published on 02 May 2014


Article type: Paper
DOI: 10.1039/C4CP01444H
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Phys. Chem. Chem. Phys., 2014,16, 12415-12421
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    A reduced radial potential energy function for the halogen bond and the hydrogen bond in complexes B⋯XY and B⋯HX, where X and Y are halogen atoms

    A. C. Legon, Phys. Chem. Chem. Phys., 2014, 16, 12415
    DOI: 10.1039/C4CP01444H

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