About: Computational and Experimental Evidence of Through-Space NMR Spectroscopic J Coupling of Hydrogen Atoms

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	J coupling in NMR spectroscopy is conventionally associated with covalent bonds. A noncovalent contribution often called through-space coupling (TSC) has been observed for heavy atoms. In this study, the TSC was detected and analyzed for the more common 1H?1H coupling as well. In synthesized model molecules the hydrogen positions could be well controlled. For several coupling constants the through-space mechanism was even found to be the predominant factor. The nature and magnitude of the phenomenon were also analyzed by density functional computations. Calculated carbon- and hydrogen-coupling maps and perturbed electronic densities suggest that the aromatic system strongly participates in the noncovalent contribution. Unlike covalent coupling, which is usually governed by the Fermi contact, TSC is dominated by the diamagnetic term comprising interactions of nuclei with the electron orbital angular momentum. The computations further revealed a strong distance and conformational dependence of TSC. This suggests that the through-space coupling can be explored in molecular structural studies in the same way as the covalent one. J coupling in NMR spectroscopy is conventionally associated with covalent bonds. A noncovalent contribution often called through-space coupling (TSC) has been observed for heavy atoms. In this study, the TSC was detected and analyzed for the more common 1H?1H coupling as well. In synthesized model molecules the hydrogen positions could be well controlled. For several coupling constants the through-space mechanism was even found to be the predominant factor. The nature and magnitude of the phenomenon were also analyzed by density functional computations. Calculated carbon- and hydrogen-coupling maps and perturbed electronic densities suggest that the aromatic system strongly participates in the noncovalent contribution. Unlike covalent coupling, which is usually governed by the Fermi contact, TSC is dominated by the diamagnetic term comprising interactions of nuclei with the electron orbital angular momentum. The computations further revealed a strong distance and conformational dependence of TSC. This suggests that the through-space coupling can be explored in molecular structural studies in the same way as the covalent one. (en)
Title	Computational and Experimental Evidence of Through-Space NMR Spectroscopic J Coupling of Hydrogen Atoms Computational and Experimental Evidence of Through-Space NMR Spectroscopic J Coupling of Hydrogen Atoms (en)
skos:prefLabel	Computational and Experimental Evidence of Through-Space NMR Spectroscopic J Coupling of Hydrogen Atoms Computational and Experimental Evidence of Through-Space NMR Spectroscopic J Coupling of Hydrogen Atoms (en)
skos:notation	RIV/61388963:_____/12:00375513!RIV12-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP208/11/0105), P(KJB400550903), P(LH11033), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Jansa, Petr Bouř, Petr Dračínský, 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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	128273
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/12:00375513
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	conformations; density functional calculations; NMR spectroscopy; through-space coupling; weak interactions (en)
http://linked.open.../riv/klicoveSlovo	NMR spectroscopy conformations through-space coupling weak interactions density functional calculations
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[C556671C50A1]
http://linked.open...i/riv/nazevZdroje	Chemistry - A European Journal
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Expanding the Optical Activity Method to the Realm of Biomolecules Development of spectroscopic methods for structural studies of biomolecules Study of isotopic exchange of hydrogen in the position 5 of pyrimidine derivatives and synthesis of pyrimidines with biological activity labeled with tritium.
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	18
http://linked.open...iv/tvurceVysledku	Bouř, Petr Dračínský, Martin Jansa, Petr
http://linked.open...ain/vavai/riv/wos	000298919400031
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0947-6539
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/chem.201102272
is http://linked.open...avai/riv/vysledek of	Computational and Experimental Evidence of Through-Space NMR Spectroscopic J Coupling of Hydrogen Atoms

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