Ketone physics – structure, conformations, and dynamics of methyl isobutyl ketone explored by microwave spectroscopy and quantum chemical calculations

The microwave spectrum of methyl isobutyl ketone was recorded using a molecular beam Fourier transform microwave spectrometer and analyzed to determine the rotational constants A = 4.7517(17) GHz, B = 1.496 115(79) GHz, C = 1.324 364(39) GHz, and centrifugal distortion constants. A–E splittings from 250 MHz up to 1 GHz were observed due to internal rotation of the acetyl methyl group with a potential barrier of 250.3(19) cm−1. 59 A and 57 E species lines were fitted to experimental accuracy. The experimental rotational constants were compared with results from quantum chemical calculations to validate the molecular structure.