Density Functional Theory Study of Molecular Structures and Vibrational Spectra of 3,4- and 2,3-Pyridyne

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Density functional theory and ab initio MP2 6-31G* calculations were carried out to investigate the structures and vibrational spectra of 3,4- and 2,3-pyridyne. It is found that the structure of 3,4-pyridyne is consistent with a formal CC triple bond moiety, but the structure of 2,3-pyridyne is more properly described as having a unit. On the basis of the calculated results, detailed assignments of the observed IR bands of 3,4-pyridyne are proposed. The calculations predict the most prominent IR feature of 2,3-pyridyne is a very strong band around 1826 cm -1, suggesting the search for direct experimental evidence of 2,3-pyridyne should pay attention to this spectral region.