Blue shifting and red shifting hydrogen bonds: A study of the HArF center dot center dot center dot N-2 and HArF center dot center dot center dot P-2 complexes

摘要

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 N-2 and P-2 was undertaken at the MP2/6-311++G(2d,2p) level of theory. The complex N-2... HArF was found to have a binding energy of 912 cm(-1) with respect to the monomer subunits, while the other complex P-2...HArF was found to have a binding energy of 1130 cm(-1). The N-2...HArF complex exhibits a large harmonic vibrational frequency blue shift of 153 cm(-1) for the Ar H stretching vibration mode, while P-2...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. [References: 26]