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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/15:00445373

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

—

Svazek periodika

119

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

5260-5268

Kód UT WoS článku

000355495100024

EID výsledku v databázi Scopus

2-s2.0-84930627686