Additional conformer observed in the microwave spectrum of methyl vinyl ketone

作者：Wilcox David S; Shirar Amanda J; Williams Owen L; Dian Brian C^*

来源：Chemical Physics Letters, 2011, 508(1-3): 10-16.

DOI：10.1016/j.cplett.2011.04.001

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.

• 出版日期2011-5-18