A GIAO/DFT study of1H,13C and15N shieldings in amines and its relevance in conformational analysis
Тип публикации: Journal Article
Дата публикации: 2004-10-14
scimago Q3
wos Q3
БС2
SJR: 0.36
CiteScore: 4.1
Impact factor: 1.4
ISSN: 07491581, 1097458X
PubMed ID:
15386552
General Chemistry
General Materials Science
Краткое описание
The 1H, 13C and 15N absolute shieldings of 13 amines were calculated at the GIAO/B3LYP/6-311++G** level. For some compounds (ethylamine, piperidine and 1-methylpiperidine) two conformations were calculated. The 13C and 15N data could be correctly correlated with experimental chemical shifts, allowing the conformation of 1-methylpiperidine to be established. The 1H NMR absolute shieldings, although less well correlated with delta values, were used to account for the anisotropy effects of the N lone pair.
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Alkorta I., Elguero J. A GIAO/DFT study of1H,13C and15N shieldings in amines and its relevance in conformational analysis // Magnetic Resonance in Chemistry. 2004. Vol. 42. No. 11. pp. 955-961.
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Alkorta I., Elguero J. A GIAO/DFT study of1H,13C and15N shieldings in amines and its relevance in conformational analysis // Magnetic Resonance in Chemistry. 2004. Vol. 42. No. 11. pp. 955-961.
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TY - JOUR
DO - 10.1002/mrc.1460
UR - https://doi.org/10.1002/mrc.1460
TI - A GIAO/DFT study of1H,13C and15N shieldings in amines and its relevance in conformational analysis
T2 - Magnetic Resonance in Chemistry
AU - Alkorta, Ibon
AU - Elguero, José
PY - 2004
DA - 2004/10/14
PB - Wiley
SP - 955-961
IS - 11
VL - 42
PMID - 15386552
SN - 0749-1581
SN - 1097-458X
ER -
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@article{2004_Alkorta,
author = {Ibon Alkorta and José Elguero},
title = {A GIAO/DFT study of1H,13C and15N shieldings in amines and its relevance in conformational analysis},
journal = {Magnetic Resonance in Chemistry},
year = {2004},
volume = {42},
publisher = {Wiley},
month = {oct},
url = {https://doi.org/10.1002/mrc.1460},
number = {11},
pages = {955--961},
doi = {10.1002/mrc.1460}
}
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MLA
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Alkorta, Ibon, and José Elguero. “A GIAO/DFT study of1H,13C and15N shieldings in amines and its relevance in conformational analysis.” Magnetic Resonance in Chemistry, vol. 42, no. 11, Oct. 2004, pp. 955-961. https://doi.org/10.1002/mrc.1460.