Density Functional Theory Study of Molecular Structures and Vibrational Spectra of 3,4- and 2,3-Pyridyne
Document Type
Article
Publication Date
2-29-1996
Description
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 Cu=⋯O=⋯N 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.
Citation Information
Liu, Ruifeng; Tate, Dennis R.; Clark, Jeffrey A.; Moody, Paula R.; Van Buren, Alex S.; and Krauser, Joel A.. 1996. Density Functional Theory Study of Molecular Structures and Vibrational Spectra of 3,4- and 2,3-Pyridyne. Journal of Physical Chemistry. Vol.100(9). 3430-3434. https://doi.org/10.1021/jp9515693 ISSN: 0022-3654