A combined ab initio, Fourier transform microwave and Fourier transform infrared spectroscopic investigation of β-propiolactone: The ν_8 and ν_(12) bands

摘要

The pure rotational spectrum of β-propiolactone (c-C_2H_4COO) has been recorded between 7 and 21 GHz using a pulsed jet Fourier transform microwave spectrometer. The resulting ground state spectroscopic constants guided the analysis of the rotationally-resolved infrared spectra of two bands that were collected using the far infrared beamline at the Canadian Light Source synchrotron. The observed modes correspond to motions best described as ring deformation (ν_(12)) at 747.2 cm~(-1) and CO ring stretching (ν_8) at 1095.4 cm~(-1). A global fit of 4430 a- and b-type transitions from the microwave spectrum and the two infrared bands provided an accurate set of ground state and excited state spectroscopic parameters. To complement the experimental results, the harmonic and anharmonic vibrational frequencies of all 21 infrared active modes of β-propiolactone have been calculated using the DFT B3LYP method (6-311+G(d,p), 6-311++G(2d,3p) basis sets).