Jump to main content
Jump to site search

Issue 5, 2003
Previous Article Next Article

Blue shifting and red shifting hydrogen bonds: A study of the HArF⋯N2 and HArF⋯P2 complexes

Author affiliations

Abstract

An ab initio computational study of the properties of two weakly bound linear complexes formed between the recently discovered argon-containing compound HArF and the homonuclear diatomic molecules N2 and P2 was undertaken at the MP2/6-311++G(2d,2p) level of theory. The complex N2⋯HArF was found to have a binding energy of 912 cm−1 with respect to the monomer subunits, while the other complex P2⋯HArF was found to have a binding energy of 1130 cm−1. The N2⋯HArF complex exhibits a large harmonic vibrational frequency blue shift of 153 cm−1 for the Ar–H stretching vibration mode, while P2⋯HArF exhibits a large red shift of 116 cm−1 for the same vibrational mode; in both complexes the IR intensity of the Ar–H stretching vibration decreases on complexation. In this study we attempt to explain these frequency shifts.

Back to tab navigation

Publication details

The article was received on 11 Nov 2002, accepted on 15 Jan 2003 and first published on 24 Jan 2003


Article type: Paper
DOI: 10.1039/B211014H
Phys. Chem. Chem. Phys., 2003,5, 808-811

  •   Request permissions

    Blue shifting and red shifting hydrogen bonds: A study of the HArF⋯N2 and HArF⋯P2 complexes

    S. A. C. McDowell, Phys. Chem. Chem. Phys., 2003, 5, 808
    DOI: 10.1039/B211014H

Search articles by author

Spotlight

Advertisements