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| - Vibrational Spectra, Ab Initio Calculations, and Ring-Puckering Potential Energy Functionfor γ-Crotonolactone
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| - The infrared and Raman spectra of liquid and vapor γ-crotonolactone have been collected. Both the experimentaldata and ab initio calculations show that the molecule is rigidly planar in its electronic ground state. Thisconclusion agrees with the previously reported microwave studies and is attributed to the conjugation betweenthe CC and CO double bonds of the ring. The ring-puckering potential energy function was generatedfrom 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 ascompared to the observed vapor-phase Raman value of 208 cm-1. The DFT calculations were also used tocompute the infrared and Raman spectra of γ-crotonolactone, and these agree very well with the experimentalspectra.
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