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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