Publications [#233101] of Richard MacPhail

Journal Articles

  1. Chesnut, DB; Wright, DQ; MacPhail, RA, "Effects of Torsion on the 13C Chemical Shift in Ethane", Chem. Phys. Lett., 1988, 151(4-5), 415-416, Elsevier BV [doi].
    (last updated on 2024/11/07)

    Abstract:
    The 13C chemical shift in ethane was calculated for optimized structures as a function of the dihedral angle, θ. The calculated shifts were corrected for bond length and HCH angle changes, with the residue being assigned to effects due to torsional motion. Treating the energy problem as a harmonic one the contribution of the chemical shift from torsional motion in ethane is estimated to be 0.5 ppm at room temperature, significantly smaller than typical rotation and vibration corrections. However, torsional effects should provide a noticeable contribution to the temperature dependence of the shift in ethane. © 1988.