Nonexponential solid state 1H and 19F spin-lattice relaxation, single-crystal X-ray diffraction, and isolated-molecule and cluster electronic structure calculations in an organic solid: coupled methyl group rotation and methoxy group libration in 4,4'-dimethoxyoctafluorobiphenyl.

@article{Fahey2012NonexponentialSS,
  title={Nonexponential solid state 1H and 19F spin-lattice relaxation, single-crystal X-ray diffraction, and isolated-molecule and cluster electronic structure calculations in an organic solid: coupled methyl group rotation and methoxy group libration in 4,4'-dimethoxyoctafluorobiphenyl.},
  author={D. Fahey and W. Dougherty and W. S. Kassel and Xianlong Wang and P. Beckmann},
  journal={The journal of physical chemistry. A},
  year={2012},
  volume={116 48},
  pages={
          11946-56
        }
}
We investigate the relationship between intramolecular rotational dynamics and molecular and crystal structure in 4,4'-dimethoxyoctafluorobiphenyl. The techniques are electronic structure calculations, X-ray diffractometry, and (1)H and (19)F solid state nuclear magnetic resonance relaxation. We compute and measure barriers for coupled methyl group rotation and methoxy group libration. We compare the structure and the structure-motion relationship in 4,4'-dimethoxyoctafluorobiphenyl with the… Expand
7 Citations
Distributions of methyl group rotational barriers in polycrystalline organic solids.
Nonexponential (1)H spin-lattice relaxation and methyl group rotation in molecular solids.
  • P. Beckmann
  • Chemistry, Medicine
  • Solid state nuclear magnetic resonance
  • 2015
Partition of electronic excitation energies: the IQA/EOM-CCSD method.

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