Ketone physics – structure, conformations, and dynamics of methyl isobutyl ketone explored by microwave spectroscopy and quantum chemical calculations - Archive ouverte HAL Access content directly
Journal Articles Chemical Physics Letters Year : 2012

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

Abstract

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 = 1.496115(79) GHz, C = 1.324364(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.
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hal-03183164 , version 1 (27-03-2021)

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Yueyue Zhao, Wolfgang Stahl, Ha Vinh Lam Nguyen. Ketone physics – structure, conformations, and dynamics of methyl isobutyl ketone explored by microwave spectroscopy and quantum chemical calculations. Chemical Physics Letters, 2012, 545, pp.9-13. ⟨10.1016/j.cplett.2012.07.009⟩. ⟨hal-03183164⟩
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