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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language 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 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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CC - Organic chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2012

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemistry - A European Journal

ISSN

0947-6539

e-ISSN

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Volume of the periodical

18

Issue of the periodical within the volume

3

Country of publishing house

DE - GERMANY

Number of pages

6

Pages from-to

981-986

UT code for WoS article

000298919400031

EID of the result in the Scopus database

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