The effects of proton tunneling, 14N quadrupole coupling, and methyl internal rotations in the microwave spectrum of ethyl methyl amine - Archive ouverte HAL Access content directly
Journal Articles Journal of Chemical Physics Year : 2020

The effects of proton tunneling, 14N quadrupole coupling, and methyl internal rotations in the microwave spectrum of ethyl methyl amine

Abstract

The spectra of N-ethyl methyl amine, CH3(NH)CH2CH3, were measured using a molecular jet Fourier transform microwave spectrometer in the frequency range of 2 GHz–26.5 GHz. Splittings due to proton inversion tunneling, Coriolis coupling, 14N quadrupole coupling, and methyl internal rotation were fully resolved. The experimentally deduced rotational constants are A = 25 934.717(21) MHz, B = 3919.8212(23) MHz, and C = 3669.530(21) MHz. The proton tunneling causes (+) ↔ (−) splittings of about 1980.9 MHz for all c-type transitions between the lowest symmetric and the higher anti-symmetric energy levels. The splittings of the (+) ← (+) and (−) ← (−) levels, mainly influenced by Coriolis coupling, were also observed and assigned for b-type transitions, yielding the coupling constants Fbc = 0.3409(71) MHz and Fac = 163.9(14) MHz. The 14N quadrupole coupling constants were determined to be χaa = 2.788 65(55) MHz and χbb − χcc = 4.630 45(91) MHz. Fine splittings arising from two inequivalent methyl rotors are in the order of 150 kHz, and the torsional barriers are determined to be 1084.62(41) cm−1 for the CH3NH methyl group and 1163.43(80) cm−1 for the CH2CH3 methyl group. The experimental results are in good agreement with those of quantum chemical calculations.
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hal-03182476 , version 1 (26-03-2021)

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Kenneth J Koziol, Wolfgang Stahl, Ha Vinh Lam Nguyen. The effects of proton tunneling, 14N quadrupole coupling, and methyl internal rotations in the microwave spectrum of ethyl methyl amine. Journal of Chemical Physics, 2020, 153 (18), pp.184308. ⟨10.1063/5.0025650⟩. ⟨hal-03182476⟩
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