14N Nuclear Quadrupole Coupling and Methyl Internal Rotation in N-tert-Butylacetamide As Observed by Microwave Spectroscopy - Archive ouverte HAL Access content directly
Journal Articles Journal of Physical Chemistry A Year : 2016

14N Nuclear Quadrupole Coupling and Methyl Internal Rotation in N-tert-Butylacetamide As Observed by Microwave Spectroscopy

Raphaela Kannengiesser
  • Function : Author
Wolfgang Stahl
Isabelle Kleiner

Abstract

The rotational spectrum of N-tert-butylacetamide, CH3(C═O)(NH)C(CH3)3, was measured in the frequency range from 2 to 26.5 GHz using a molecular beam Fourier transform microwave spectrometer. Only one conformer with trans configuration and Cs symmetry was observed. Torsional splittings up to 4.3 GHz occurred in the spectrum due to the internal rotation of the acetyl methyl group CH3(C═O) with a barrier height of approximately 65 cm–1. Hyperfine structures arise from the quadrupole coupling of the 14N nucleus appeared for all rotation–torsional transitions. The data set was reproduced with the programs XIAM and BELGI-C1-hyperfine, an extended version of the BELGI-C1 code that includes the effect of the 14N quadrupole coupling, to root-mean-square deviations of 16.9 and 3.0 kHz, respectively. Quantum chemical calculations were performed to complement the experimental results. The BELGI-C1-hyperfine code was also used to refit the recently published microwave data of N-ethylacetamide to measurement accuracy.
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hal-03183142 , version 1 (26-03-2021)

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Raphaela Kannengiesser, Wolfgang Stahl, Ha Vinh Lam Nguyen, Isabelle Kleiner. 14N Nuclear Quadrupole Coupling and Methyl Internal Rotation in N-tert-Butylacetamide As Observed by Microwave Spectroscopy. Journal of Physical Chemistry A, 2016, 120 (23), pp.3992-3997. ⟨10.1021/acs.jpca.6b02111⟩. ⟨hal-03183142⟩
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