Abstract
Bond length changes, harmonic vibrational frequency shifts, and changes in the proton magnetic shielding of HX and HKrX (X = F, Cl) on complexation with N2 to form the linear red-shifted N2 ... HX and linear blue-shifted N2 ... HKrX complexes were determined by ab initio computations, with and without counterpoise correction, at the SCF and MP2(full) levels of theory using a 6-311++G(2d,2p) basis set. The MP2 computations agree with predictions from a perturbation theory model involving the first and second derivatives of the interaction energy with respect to displacement of the H--X and H--Kr bond lengths from their equilibrium values in the isolated monomers. The theoretical results agree qualitatively with the experimentally observed frequency shifts, with near quantitative agreement for N2 ... HKrCl. The characteristic downfield shift of the isotropic proton magnetic resonance in the red-shifted complexes was obtained, but for the blue-shifted complexes, the proton NMR shifts to higher fields.
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