Abstract
Abstract A comparative analysis of theoretical and experimental rotational diffusion constants was performed for a series of liquid phase prolate symmetric top molecules. It was observed that the tumbling diffusion constants, D⊥, predicted by the extended Hynes-Kapral Weinberg (HKW) model were invariably in closer agreement with experiment than were values determined by the Hu-Zwanzig (HZ) slip model of molecular reorientation. The HKW theory also yielded superior estimates of D‖ for two -CCI3 rotors. However, the experimental spinning diffusion coefficients for methyl (-CD3) rotors were much closer to the slip (Free Rotor) limit.
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