Abstract
The rotational spectrum of 2’-aminoacetophenone has been recorded and assigned using a Stark-modulated Free-Jet Absorption Millimeter-Wave (FJ-AMMW) spectrometer in the 59.6-74.4 GHz frequency range. Some transition lines show a hyperfine structure due to the internal rotation of the methyl group. A global fitting including previous measurements performed in the microwave region allowed the determination of the DJ and DK quartic centrifugal distortion constants and methyl internal rotation barrier V3=644(3) cm−1 value. The A-E tunnelling splitting is estimated to be Δ0=23 MHz. Calculations at the MP2/aug-cc-pVTZ level underestimate the height of the V3 barrier by about 23 cm−1. This value increases to 150 cm−1 with B3LYP-D3(BJ)/Def2-TZVP.
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