A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations
Тип публикации: Journal Article
Дата публикации: 2017-11-29
SCImago Q3
WOS Q2
БС2
SJR: 0.365
CiteScore: 3.5
Impact factor: 2.1
ISSN: 07491581, 1097458X
PubMed ID:
29077221
General Chemistry
General Materials Science
Краткое описание
This paper compares the absolute shieldings obtained by gauge-including-projected-augmented-wave (GIPAW) to those obtained by gauge-invariant atomic orbital/Becke, 3-parameter, Lee-Yang-Parr (GIAO/B3LYP)/6-311++G(d,p)-polarizable continuum model (PCM, dimethyl sulfoxide) for nine benzazoles (benzimidazoles, indazoles, and benzotriazoles) recorded in the solid-state. Three nuclei were explored, 13 C, 15 N, and 19 F, and the gauge-including-projected-augmented-wave approach only proved better for 15 N MAS NMR.
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Marín Luna M., Alkorta I., Elguero J. A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations // Magnetic Resonance in Chemistry. 2017. Vol. 56. No. 3. pp. 164-171.
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Marín Luna M., Alkorta I., Elguero J. A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations // Magnetic Resonance in Chemistry. 2017. Vol. 56. No. 3. pp. 164-171.
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TY - JOUR
DO - 10.1002/mrc.4674
UR - https://doi.org/10.1002/mrc.4674
TI - A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations
T2 - Magnetic Resonance in Chemistry
AU - Marín Luna, Marta
AU - Alkorta, Ibon
AU - Elguero, José
PY - 2017
DA - 2017/11/29
PB - Wiley
SP - 164-171
IS - 3
VL - 56
PMID - 29077221
SN - 0749-1581
SN - 1097-458X
ER -
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BibTex (до 50 авторов)
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@article{2017_Marín Luna,
author = {Marta Marín Luna and Ibon Alkorta and José Elguero},
title = {A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations},
journal = {Magnetic Resonance in Chemistry},
year = {2017},
volume = {56},
publisher = {Wiley},
month = {nov},
url = {https://doi.org/10.1002/mrc.4674},
number = {3},
pages = {164--171},
doi = {10.1002/mrc.4674}
}
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MLA
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Marín Luna, Marta, et al. “A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO-PCM (DMSO) calculations.” Magnetic Resonance in Chemistry, vol. 56, no. 3, Nov. 2017, pp. 164-171. https://doi.org/10.1002/mrc.4674.
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