| BADRI, Zahra, Kateřina BOUZKOVÁ, Cina FOROUTANNEJAD a Radek MAREK. Origin of the Thermodynamic Stability of the Polymorph IV of Crystalline Barbituric Acid: Evidence from Solid-State NMR and Electron Density Analyses. Crystal Growth & Design. Washington, DC: American Chemical Society, 2014, roč. 14, č. 6, s. 2763-2772. ISSN 1528-7483. Dostupné z: https://dx.doi.org/10.1021/cg401899q. |
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@article{1182117,
author = {Badri, Zahra and Bouzková, Kateřina and Foroutannejad, Cina and Marek, Radek},
article_location = {Washington, DC},
article_number = {6},
doi = {http://dx.doi.org/10.1021/cg401899q},
keywords = {polymorph; cluster; NMR chemical shift tensor; delocalization index; intermolecular interaction; hydrogen bonding; stacking},
language = {eng},
issn = {1528-7483},
journal = {Crystal Growth & Design},
title = {Origin of the Thermodynamic Stability of the Polymorph IV of Crystalline Barbituric Acid: Evidence from Solid-State NMR and Electron Density Analyses},
url = {http://dx.doi.org/10.1021/cg401899q},
volume = {14},
year = {2014}
}
TY - JOUR
ID - 1182117
AU - Badri, Zahra - Bouzková, Kateřina - Foroutannejad, Cina - Marek, Radek
PY - 2014
TI - Origin of the Thermodynamic Stability of the Polymorph IV of Crystalline Barbituric Acid: Evidence from Solid-State NMR and Electron Density Analyses
JF - Crystal Growth & Design
VL - 14
IS - 6
SP - 2763-2772
EP - 2763-2772
PB - American Chemical Society
SN - 15287483
KW - polymorph
KW - cluster
KW - NMR chemical shift tensor
KW - delocalization index
KW - intermolecular interaction
KW - hydrogen bonding
KW - stacking
UR - http://dx.doi.org/10.1021/cg401899q
L2 - http://dx.doi.org/10.1021/cg401899q
N2 - In this contribution, the origin of the stability of the polymorph IV (enol form) of crystalline barbituric acid relative to the polymorph II (keto form) is investigated using solid-state NMR spectroscopy and electron density analysis. Electron density analysis reveals differences in the nature of the intermolecular contacts in the different polymorphs of barbituric acid. Comparing the properties of hypothetical single molecules of barbituric acid with cluster models shows that the electronic and magnetic properties of polymorphs of barbituric acid can be employed to measure the strengths of the intermolecular interactions. Changes in the magnitudes of the NMR chemical shift tensors are also shown to be parallel to the intermolecular QTAIM delocalization index, which measures the covalency of an intermolecular interaction.
ER -
BADRI, Zahra, Kateřina BOUZKOVÁ, Cina FOROUTANNEJAD a Radek MAREK. Origin of the Thermodynamic Stability of the Polymorph IV of Crystalline Barbituric Acid: Evidence from Solid-State NMR and Electron Density Analyses. \textit{Crystal Growth \&{} Design}. Washington, DC: American Chemical Society, 2014, roč.~14, č.~6, s.~2763-2772. ISSN~1528-7483. Dostupné z: https://dx.doi.org/10.1021/cg401899q.
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