About: Interpretation of Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1021/jp310967b
Description	The relationship between the NMR observables and the supramolecular structure of any system is not straightforward. In this work we examine the influence of the crystal packing for three purine derivatives (hypoxanthine, theobromine, and 6-(2-methoxy)benzylaminopurine) on the principal components of the NMR chemical shift tensors (CSTs). We employ density functional calculations to obtain various molecular properties (the ground-state electron density, the magnitudes and orientations of the components of NMR chemical shift tensor, and the spatial distribution of the isotropic magnetic shielding) for the isolated molecules and for the molecules embedded in supramolecular clusters modeling the crystal environment and evaluate their differences. The concept has enabled us to rationalize the effect of the crystal packing on the NMR CSTs in terms of the redistribution of the ground-state electron density induced by intermolecular interactions in the solid state. The relationship between the NMR observables and the supramolecular structure of any system is not straightforward. In this work we examine the influence of the crystal packing for three purine derivatives (hypoxanthine, theobromine, and 6-(2-methoxy)benzylaminopurine) on the principal components of the NMR chemical shift tensors (CSTs). We employ density functional calculations to obtain various molecular properties (the ground-state electron density, the magnitudes and orientations of the components of NMR chemical shift tensor, and the spatial distribution of the isotropic magnetic shielding) for the isolated molecules and for the molecules embedded in supramolecular clusters modeling the crystal environment and evaluate their differences. The concept has enabled us to rationalize the effect of the crystal packing on the NMR CSTs in terms of the redistribution of the ground-state electron density induced by intermolecular interactions in the solid state. (en)
Title	Interpretation of Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities Interpretation of Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities (en)
skos:prefLabel	Interpretation of Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities Interpretation of Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities (en)
skos:notation	RIV/00216224:14740/13:00065973!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	2
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Bouzková, Kateřina Novosadová, Lucie Pipíška, Matej 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	80882
http://linked.open...ai/riv/idVysledku	RIV/00216224:14740/13:00065973
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Nuclear magnetic resonance; Chemical shift tensor; Electron deformation density; Shielding deformation density; Hydrogen bonding (en)
http://linked.open.../riv/klicoveSlovo	Chemical shift tensor Electron deformation density Shielding deformation density Hydrogen bonding Nuclear magnetic resonance
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[4D7C94224872]
http://linked.open...i/riv/nazevZdroje	The Journal of Physical Chemistry A
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	5 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (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	117
http://linked.open...iv/tvurceVysledku	Bouzková, Kateřina Marek, Radek Novosadová, Lucie Pipíška, Matej Babinský, Martin
http://linked.open...ain/vavai/riv/wos	000313920200026
issn	1089-5639
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp310967b
http://localhost/t...ganizacniJednotka	14740

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