| BOUZKOVÁ, Kateřina, Martin BABINSKÝ, Lucie NOVOSADOVÁ a Radek MAREK. Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors. Journal of Chemical Theory and Computation. American Chemical Society, 2013, roč. 9, č. 6, s. 2629-2638. ISSN 1549-9618. doi:10.1021/ct400209b. |
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@article{1111031,
author = {Bouzková, Kateřina and Babinský, Martin and Novosadová, Lucie and Marek, Radek},
article_number = {6},
doi = {http://dx.doi.org/10.1021/ct400209b},
keywords = {crystal packing; hydrogen bonding; aromatic stacking; solid-state NMR spectroscopy; density functional theory},
language = {eng},
issn = {1549-9618},
journal = {Journal of Chemical Theory and Computation},
title = {Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors},
url = {http://dx.doi.org/10.1021/ct400209b},
volume = {9},
year = {2013}
}
TY - JOUR
ID - 1111031
AU - Bouzková, Kateřina - Babinský, Martin - Novosadová, Lucie - Marek, Radek
PY - 2013
TI - Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors
JF - Journal of Chemical Theory and Computation
VL - 9
IS - 6
SP - 2629-2638
EP - 2629-2638
PB - American Chemical Society
SN - 15499618
KW - crystal packing
KW - hydrogen bonding
KW - aromatic stacking
KW - solid-state NMR spectroscopy
KW - density functional theory
UR - http://dx.doi.org/10.1021/ct400209b
L2 - http://dx.doi.org/10.1021/ct400209b
N2 - 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.
ER -
BOUZKOVÁ, Kateřina, Martin BABINSKÝ, Lucie NOVOSADOVÁ a Radek MAREK. Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors. \textit{Journal of Chemical Theory and Computation}. American Chemical Society, 2013, roč.~9, č.~6, s.~2629-2638. ISSN~1549-9618. doi:10.1021/ct400209b.
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