Chemical Physics Letters, Vol.508, No.1-3, 10-16, 2011
Additional conformer observed in the microwave spectrum of methyl vinyl ketone
A chirped-pulse Fourier transform microwave spectrometer was used to record the rotational spectrum of methyl vinyl ketone (MVK, 3-butene-2-one). Two stable conformations were identified: the previously documented antiperiplanar (ap) conformer and synperiplanar (sp), which is reported for the first time in this microwave study. Methyl torsional analysis resulted in V-3 barrier heights of 433.8(1) and 376.6(2) cm(-1) for ap-and sp-MVK, respectively. Heavy atom isotopic species of both conformers were detected in natural abundance allowing bond lengths and angles of the molecular frames to be calculated through Kraitchman analysis. A comparison with ab initio calculations is included. (C) 2011 Elsevier B. V. All rights reserved.