In forming various noncovalent complexes, SO2 can parlay both donor-acceptor and hydrogen bond interactions. However, in the case of the SO2-pyridine complex, existing studies have suggested a symmetric, V-shaped geometry that arises from strong N-to-S donation. In contrast, the present DFT and MP2 calculations show the optimum geometry to be unsymmetrical due to an additional, albeit weak, O--Hortho interaction. New infrared spectra and ab initio molecular dynamics data are consistent with the unsymmetrical structure.

SO2-pyridine complex is unsymmetrical: Computational and spectroscopic probes of SO2-Hortho interaction

245th National Meeting (2013)

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