Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors

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Authors	BOUZKOVÁ Kateřina BABINSKÝ Martin NOVOSADOVÁ Lucie MAREK Radek
Year of publication	2013
Type	Article in Periodical
Magazine / Source	Journal of Chemical Theory and Computation
MU Faculty or unit	Central European Institute of Technology
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	JCTC13_9_2629_ct400209b.pdf
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.
Related projects:	NMR spektroskopie pevného stavu organických molekul, polymorfů, solvátů a komplexů