Issue 24, 2014

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

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

Associated articles

Article information

Article type
Paper
Submitted
03 Apr 2014
Accepted
01 May 2014
First published
02 May 2014
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2014,16, 12415-12421

Author version available

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

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements