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

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About: Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors 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/ct400209b
Description	We characterize a full set of crystal interactions in a sample of anhydrous theobromine as reflected in <sup>13</sup>C 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. We characterize a full set of crystal interactions in a sample of anhydrous theobromine as reflected in <sup>13</sup>C 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. (en)
Title	Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors (en)
skos:prefLabel	Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and 13C NMR Chemical Shift Tensors (en)
skos:notation	RIV/00216224:14740/13:00066168!RIV14-GA0-14740___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GAP206/11/0550)
http://linked.open...iv/cisloPeriodika	6
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Bouzková, Kateřina Novosadová, Lucie Marek, Radek Babinský, Martin
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	80786
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/13:00066168
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	crystal packing; hydrogen bonding; aromatic stacking; solid-state NMR spectroscopy; density functional theory (en)
http://linked.open.../riv/klicoveSlovo	aromatic stacking hydrogen bonding crystal packing density functional theory solid-state NMR spectroscopy
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[D65138C25D6F]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Theory and Computation
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
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	9
http://linked.open...iv/tvurceVysledku	Bouzková, Kateřina Marek, Radek Novosadová, Lucie Babinský, Martin
http://linked.open...ain/vavai/riv/wos	000320484500012
issn	1549-9618
number of pages	10 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/ct400209b
http://localhost/t...ganizacniJednotka	14740

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