GAS PHASE INFRARED CONTOUR SIMULATION OF ISOLATED C-H STRETCHES IN BUTANE-d9

Article abstract of DOI:10.1016/0022-2860(86)87058-2

n-Butane-d9 was synthesized with the hydrogen atom located in one of the methyl groupings.Both C-H stretches of the trans conformer and two of the three C-H stretches of the gauche conformer were assigned to transitions observed in the gas phase infrared spectrum, using the harmonic rigid rotor approximation.The simulation lends support to the more recent literature values of the trans-gauche relative populations.The assignments agree with those obtained by other authors using different techniques, and, when compared to ν^is_CH values in propane, lead to γ substitution effects of methyl which are very small, except perhaps on the op^*_g (out-of-plane gauche) bond, where steric interaction is likely.