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Journal Articles ChemPhysChem Year : 2021

The Microwave Spectrum of the Two‐Top Molecule 2‐Acetyl‐3‐methylthiophene

Abstract

The microwave spectrum of 2-acetyl-3-methylthiophene (2A3MT) was recorded in the frequency range from 2 to 26.5 GHz using a molecular jet Fourier transform microwave spectrometer and could be fully assigned to the anti-conformer of the molecule, while the syn-conformer was not observable. Torsional splittings of all rotational transitions in quintets due to internal rotations of the acetyl methyl and the ring methyl groups were resolved and analyzed, yielding barriers to internal rotation of 306.184(46) cm−1 and 321.813(64) cm−1, respectively. The rotational and centrifugal distortion constants were determined with high accuracy, and the experimental values are compared to those derived from quantum chemical calculations. The experimentally determined inertial defect supports the conclusion that anti-2A3MT is planar, even though a number of MP2 calculations predicted the contrary.
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hal-03592001 , version 1 (01-03-2022)

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Christina Dindić, Ha Vinh Lam Nguyen. The Microwave Spectrum of the Two‐Top Molecule 2‐Acetyl‐3‐methylthiophene. ChemPhysChem, 2021, 22 (23), pp.2420-2428. ⟨10.1002/cphc.202100514⟩. ⟨hal-03592001⟩
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