Vibrational spectra, ab initio calculations, and ring-puckering potential energy function for gamma-crotonolactone. Academic Article

abstract

• The infrared and Raman spectra of liquid and vapor gamma-crotonolactone have been collected. Both the experimental data and ab initio calculations show that the molecule is rigidly planar in its electronic ground state. This conclusion agrees with the previously reported microwave studies and is attributed to the conjugation between the C=C and C=O double bonds of the ring. The ring-puckering potential energy function was generated from ab initio calculations and was confirmed by the vapor-phase Raman spectra to be nearly harmonic. Density functional theory (DFT) calculations predict a harmonic ring-puckering frequency of 203 cm(-1) as compared to the observed vapor-phase Raman value of 208 cm(-1). The DFT calculations were also used to compute the infrared and Raman spectra of gamma-crotonolactone, and these agree very well with the experimental spectra.

authors

• Laane, Jaan

published proceedings

• J Phys Chem A

author list (cited authors)

• Al-Saadi, A. A., & Laane, J.

citation count

• 14

complete list of authors

• Al-Saadi, Abdulaziz A||Laane, Jaan

publication date

• May 2007

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• 0306 Physical Chemistry (incl. Structural)

PubMed Central ID

• 17428040

Digital Object Identifier (DOI)

• 10.1021/jp068601l

start page

• 3302

end page

• 3305

volume

• 111

issue

• 17

URL

• http://dx.doi.org/10.1021/jp068601l