Computational and Experimental Evidence of Through-Space NMR Spectroscopic J Coupling of Hydrogen Atoms
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00375513" target="_blank" >RIV/61388963:_____/12:00375513 - isvavai.cz</a>
Výsledek na webu
<a href="http://dx.doi.org/10.1002/chem.201102272" target="_blank" >http://dx.doi.org/10.1002/chem.201102272</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/chem.201102272" target="_blank" >10.1002/chem.201102272</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Computational and Experimental Evidence of Through-Space NMR Spectroscopic J Coupling of Hydrogen Atoms
Popis výsledku v původním jazyce
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 common1H?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 depende
Název v anglickém jazyce
Computational and Experimental Evidence of Through-Space NMR Spectroscopic J Coupling of Hydrogen Atoms
Popis výsledku anglicky
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 common1H?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 depende
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CC - Organická chemie
OECD FORD obor
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Návaznosti výsledku
Projekt
Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Ostatní
Rok uplatnění
2012
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Chemistry - A European Journal
ISSN
0947-6539
e-ISSN
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Svazek periodika
18
Číslo periodika v rámci svazku
3
Stát vydavatele periodika
DE - Spolková republika Německo
Počet stran výsledku
6
Strana od-do
981-986
Kód UT WoS článku
000298919400031
EID výsledku v databázi Scopus
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