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

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 Mller-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.

published proceedings

  • Spectrochim Acta A Mol Biomol Spectrosc

author list (cited authors)

  • Al-Saadi, A. A., & Laane, J.

citation count

  • 7

complete list of authors

  • Al-Saadi, Abdulaziz A||Laane, Jaan

publication date

  • November 2008