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

Investor logo

Warning

This publication doesn't include Faculty of Economics and Administration. It includes Central European Institute of Technology. Official publication website can be found on muni.cz.
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
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:

You are running an old browser version. We recommend updating your browser to its latest version.