Raman and infrared spectra, ab initio and DFT calculations, and vibrational assignments for 2,3-cyclopentenopyridine.

Abdulaziz A Al-Saadi, Jaan Laane

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 71(2) , 326-31, (2008)

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Abstract

The structural properties of 2,3-cyclopentenopyridine (pyrindan) have been investigated using several spectroscopic and computational techniques. The Raman and infrared spectra of the molecule have been recorded and a full vibrational assignment was proposed on the basis of experimental and theoretical results. The vapor-phase Raman spectrum was successfully obtained at 260 degrees C without sample decomposition. Density functional theory (DFT) and Møller-Plesset (MP2) calculations predict that the presence of the nitrogen atom in the six-membered ring has almost no effect on the barrier to inversion (587 cm(-1)) and puckering frequency (139 cm(-1)) as compared to the values previously determined (488 cm(-1) and 143 cm(-1)) for the indan molecule.