The microwave spectrum of one N-gauche rotamer of allylamine |
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Authors: | I Botskor HD Rudolph G Roussy |
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Institution: | Faculty of Physics, University of Freiburg, Germany;Institute of Theoretical Chemistry, University of Nancy, France |
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Abstract: | The microwave spectra of the ground state and four excited states of one gauche rotamer of allylamine have been measured and assigned. The vibrationally excited states most probably belong to the CC torsional mode. The spectrum was conclusively identified as due to the N-gauche, lone-electron-pair gauche 1 form of the molecule by means of the N-quadrupole coupling constants and dipole moment components. The observed values of the quadrupole coupling constants differed appreciably in the vibrational states; a model was used to explain the effect. The third and fourth excited states present a symmetrical splitting due to tunneling. Two motions are required to connect mirror images of the molecule. The ground state constants obtained are (in MHz): A0 = 25 086.54 ± 0.16, B0 = 4 252.82 ± 0.10, C0 = 4 133.43 ± 0.12; χaa = 2.31 ± 0.13, χbb - χcc = 1.29 ± 0.09, and (in D) |μa| = 0.169 ± 0.002, |μb| = 0.807 ± 0.003, |μc| = 0.829 ± 0.002. |
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