title: Raman and infrared spectra, ab initio and DFT calculations, and vibrational assignments for 2,3-cyclopentenopyridine.
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.
authors.affiliation: Department of Chemistry, Texas A&M University, College Station, TX 77843-3255, USA.
authors.forename: Abdulaziz A
authors.initials: AA
authors.lastname: Al-Saadi
authors.forename: Jaan
authors.initials: J
authors.lastname: Laane
mesh_terms: D003198:Computer Simulation; D015394:Molecular Structure; D011725:Pyridines / Q000737:chemistry*; D013053:Spectrophotometry; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D011725:Pyridines; C534148:2,3-cyclopentenopyridine