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Issue 5, 2003
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Blue shifting and red shifting hydrogen bonds: A study of the HArF⋯N2 and HArF⋯P2 complexes

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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.

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Article information


Submitted
11 Nov 2002
Accepted
15 Jan 2003
First published
24 Jan 2003

Phys. Chem. Chem. Phys., 2003,5, 808-811
Article type
Paper

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

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