Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors
| Authors | |
|---|---|
| Year of publication | 2013 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Chemical Theory and Computation |
| MU Faculty or unit | |
| Citation | |
| web | DOI: 10.1021/ct400209b |
| Doi | http://dx.doi.org/10.1021/ct400209b |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | crystal packing; hydrogen bonding; aromatic stacking; solid-state NMR spectroscopy; density functional theory |
| Attached files | |
| Description | We characterize a full set of crystal interactions in a sample of anhydrous theobromine as reflected in 13C NMR chemical shift tensors (CSTs). The important intermolecular contacts are identified by comparing the DFT-calculated NMR CSTs for an isolated theobromine molecule and for clusters composed of several molecules as selected from the available X-ray diffraction data. Furthermore, electron deformation density (EDD) and shielding deformation density (SDD) in the proximity of the nuclei involved in the proposed interactions are calculated and visualized. In addition to the recently reported observations for hydrogen bonding, we focus here particularly on the stacking interactions. On the example of theobromine, we demonstrate the power of this approach to identify and classify the intermolecular forces that govern the packing motifs in crystals and modulate the NMR CSTs. |
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