Determination of Absolute Configuration in Chiral Solvents with Nuclear Magnetic Resonance. A Combined Molecular Dynamics/Quantum Chemical Study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F15%3A10297190" target="_blank" >RIV/00216208:11310/15:10297190 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/15:00445373
Result on the web
<a href="http://dx.doi.org/10.1021/jp509988e" target="_blank" >http://dx.doi.org/10.1021/jp509988e</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp509988e" target="_blank" >10.1021/jp509988e</a>

Result language
angličtina
Original language name
Determination of Absolute Configuration in Chiral Solvents with Nuclear Magnetic Resonance. A Combined Molecular Dynamics/Quantum Chemical Study
Original language description
Nuclear magnetic resonance (NMR) spectroscopy is omnipresent in :chemical analysis. However, chirality of a molecule can only be detected indirectly by NMR, e.g., by monitoring its interaction with another chiral object. In the present study, we investigate the spectroscopic behavior of chiral molecules placed into a chiral solvent. In this case, the solvent solute interaction is much weaker, but the application range of such NMR. analysis is wider than for,a specific chemical shift agent. Two alcoholsand an amine were used as model systems, and differences in NMR chemical shifts dependent on the solute solvent chirality combination were experimentally detected. Combined quantum mechanic/molecular mechanic (QM/MM) computations were applied to reveal the underlying solute solvent interactions. NMR. shielding was calculated using the density functional theory (DFT). While the experimental observations could not be reproduced quantitatively, the modeling provided a qualitative agreement
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical 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
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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