The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00360389" target="_blank" >RIV/61388963:_____/11:00360389 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/mrc.2750" target="_blank" >http://dx.doi.org/10.1002/mrc.2750</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/mrc.2750" target="_blank" >10.1002/mrc.2750</a>
Alternative languages
Result language
angličtina
Original language name
The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides
Original language description
A series of model tertiary amines were oxidized in situ in an NMR tube to amine N-oxides and their 1H and 13C NMR spectra were recorded. Next, the chemical shifts induced by oxidation (.delta.)were calculated using different GIAO methods investigating the influence of the method [Hartree-Fock (HF), Moeller-Plesset perturbation, density functional theory (DFT)], the functional applied in the DFT (B3LYP, BPW, OPBE,OPW91) and the basis set used [6-31G*, 6-311G**, 6-311++G** and 6-311++G(3df,3pd)]. The bestresults were obtained with the HF/6-311++G** and OPBE/6-311++G** methods. The computation/experiment comparison approach was used for the configuration prediction of chiral amine N-oxides -(R) and (S)-agroclavine-6-N-oxide.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA203%2F09%2F1919" target="_blank" >GA203/09/1919: Development of methods for configuration determination at chiral sulfur, nitrogen or phosphorus atom using NMR spectroscopy and ab initio calculations</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Magnetic Resonance in Chemistry
ISSN
0749-1581
e-ISSN
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Volume of the periodical
49
Issue of the periodical within the volume
6
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
320-327
UT code for WoS article
000291114500005
EID of the result in the Scopus database
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