About: Origin of the Thermodynamic Stability of the Polymorph IV of Crystalline Barbituric Acid: Evidence from Solid-State NMR and Electron Density Analyses

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About: Origin of the Thermodynamic Stability of the Polymorph IV of Crystalline Barbituric Acid: Evidence from Solid-State NMR and Electron Density Analyses Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1021/cg401899q
Description	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. 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. (en)
Title	Origin of the Thermodynamic Stability of the Polymorph IV of Crystalline Barbituric Acid: Evidence from Solid-State NMR and Electron Density Analyses Origin of the Thermodynamic Stability of the Polymorph IV of Crystalline Barbituric Acid: Evidence from Solid-State NMR and Electron Density Analyses (en)
skos:prefLabel	Origin of the Thermodynamic Stability of the Polymorph IV of Crystalline Barbituric Acid: Evidence from Solid-State NMR and Electron Density Analyses Origin of the Thermodynamic Stability of the Polymorph IV of Crystalline Barbituric Acid: Evidence from Solid-State NMR and Electron Density Analyses (en)
skos:notation	RIV/00216224:14740/14:00073614!RIV15-MSM-14740___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0068), P(EE2.3.30.0009), P(GAP206/11/0550)
http://linked.open...iv/cisloPeriodika	6
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Bouzková, Kateřina Marek, Radek Badri, Zahra Foroutannejad, Cina
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Středoevropský technologický institut
http://linked.open...dnocenehoVysledku	35168
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/14:00073614
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	polymorph; cluster; NMR chemical shift tensor; delocalization index; intermolecular interaction; hydrogen bonding; stacking (en)
http://linked.open.../riv/klicoveSlovo	NMR chemical shift tensor cluster stacking hydrogen bonding polymorph delocalization index intermolecular interaction
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[DA78AEFDC789]
http://linked.open...i/riv/nazevZdroje	Crystal Growth & Design
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Solid-State NMR Spectroscopy of Organic Molecules, Polymorphs, Solvates, and Complexes Central european institute of technology Employment of Newly Graduated Doctors of Science for Scientific Excellence
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	14
http://linked.open...iv/tvurceVysledku	Bouzková, Kateřina Marek, Radek Badri, Zahra Foroutannejad, Cina
http://linked.open...ain/vavai/riv/wos	000337018900012
issn	1528-7483
number of pages	10 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/cg401899q
http://localhost/t...ganizacniJednotka	14740

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