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

Abdulaziz A Al-Saadi; Jaan Laane

doi:10.1016/j.saa.2007.12.018

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

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 15;71(2):326-31. doi: 10.1016/j.saa.2007.12.018. Epub 2007 Dec 28.

Authors

Abdulaziz A Al-Saadi¹, Jaan Laane

Affiliation

¹ Department of Chemistry, Texas A&M University, College Station, TX 77843-3255, USA.

PMID: 18262834
DOI: 10.1016/j.saa.2007.12.018

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.

Publication types

Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

Computer Simulation
Molecular Structure
Pyridines / chemistry*
Spectrophotometry
Spectrophotometry, Infrared
Spectrum Analysis, Raman
Vibration*

Substances

Pyridines
2,3-cyclopentenopyridine