The structure and dynamics of hydrogen bonding in liquids continue to be of interest in chemistry. Acetic acid is a hydrogen bonded liquid that is small enough to be effectively studied theoretically, using ab initio methods, and experimentally, using NMR. Experimental and theoretical 1H NMR chemical shift and experimental spin-lattice relaxation time (T1) data were used to study the rotational motion of liquid phase acetic acid molecules. A semi-empirical approach was employed to determine temperature-dependent quadrupole coupling constants and asymmetry parameters. These variables, along with temperature-dependent spin-lattice relaxation times, were used to determine rotational correlation times (τc) for the 2H vector of liquid phase acetic acid from 300 K to 370 K. If different than those for another vector in the molecule throughout the temperature range, these rotational correlation times can be used to show that the rotational motion of liquid phase acetic acid can be said to be anisotropic.

Temperature-dependent rotational correlation times for liquid phase acetic acid

255th National Meeting (2018)

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