Nuclear magnetic resonance crystallography is an emerging technique relevant to the pharmaceutical industry that relies on chemical shift measurements and computer modeling to deduce crystal structures.  Accurate prediction of the chemical shift requires that the crystal lattice structure be included in the electronic structure calculation.  Intermolecular effects such as hydrogen bonding have a significant impact on the molecule's chemical shift. In this work hydrogen bonded systems will be explored in detail to quantify the influence of the lattice structure on the 13C chemical shift anisotropy.  Methanol which crystalizes in the P212121 space group is an excellent test crystal due to its size and extensive hydrogen bonding network. The 13C magnetic shielding tensor values were calculated using CASTEP in the framework of Accelry's Materials Studio and explored as a function of intermolecular distances. These values were compared to experimental 13C chemical shift tensor values.

Intermolecular effects and their influence on the <sup>13</sup>C chemical shift anisotropy in organic crystal lattices

247th National Meeting (2014)

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Intermolecular effects and their influence on the 13C chemical shift anisotropy in organic crystal lattices

Intermolecular effects and their influence on the ¹³C chemical shift anisotropy in organic crystal lattices